lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=C/c1cccs1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: VHARAMYFMYXHSB-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.61, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C(=C/c1ccco1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RISQRACQCSRCMX-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.54, ALogP 4.72, HBA 4, HBD 0, PSA 28.85, QED 0.52
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF
InChIKey: PCKXPIQJKLNHMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.37
Compound (SMILES): C(=C/c1cccnc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YSAFNOWLHUYIBH-CSKARUKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 413.56, ALogP 4.52, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCF
InChIKey: JXBGFOUKACFCGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
InChIKey: JCHGHOIRBKRLFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 327.45, ALogP 2.71, HBA 5, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: JGDQTUYVDMVTLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 478.61, ALogP 6.1, HBA 4, HBD 0, PSA 15.71, QED 0.3
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIKey: OFISADYWEOBLPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.63, ALogP 5.83, HBA 4, HBD 0, PSA 15.71, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: DGCVIJKIYVPQOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.56, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.38
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: RFFULCJLCNPMMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 425.58, ALogP 5.09, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccccc2)cc1
InChIKey: OWRMIHVAOORXAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIKey: HPSUBMDJBRNXKK-BDQAORGHSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.37, ALogP 1.6, HBA 6, HBD 3, PSA 112.65, QED 0.51
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: SBTDJHOMUMWMRI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.54, ALogP 5.63, HBA 4, HBD 0, PSA 28.85, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: WYPGDIUNVVQDKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.54, ALogP 4.76, HBA 4, HBD 1, PSA 44.39, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XFEZGNQTHVDGQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: VCHSJEANIBYJLS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.58, ALogP 4.44, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccccc2)cc1
InChIKey: LZIOWZFBJQHWNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.62, ALogP 5.1, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: FNQVTBNCYVCVGY-DUXPYHPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.55, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WOASQHJMSWRIGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccc(F)cc2)cc1
InChIKey: UZULFJXPKRYCSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YSPRAXVSVOUKSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.56, ALogP 4.72, HBA 4, HBD 0, PSA 28.6, QED 0.45
Compound (SMILES): COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(=O)(=O)O
InChIKey: OFNGPKCQCHBFRA-TUYUPMGOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for the binding affinity to sigma opioid receptor
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.41, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: JCAUILDHGRZBJB-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.52, ALogP 4.99, HBA 4, HBD 0, PSA 28.85, QED 0.47
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: HBCIRTUVEMENFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.53, ALogP 4.91, HBA 4, HBD 0, PSA 28.85, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: LYIXFKYBWUFHPR-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.59, ALogP 5.46, HBA 4, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ILGNFWPPCYONIB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: NFGAPEVEHRVFEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.6, ALogP 5.38, HBA 4, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: PDIYHRCAHJQIGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.61, ALogP 6.08, HBA 3, HBD 0, PSA 15.71, QED 0.29
Compound (SMILES): c1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: BNSSSICMNJSJOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.63, ALogP 5.81, HBA 3, HBD 0, PSA 15.71, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: OIZZRKWWQDVNRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: RUFMMZIUYCHXNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-QZTJIDSGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Fc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: GRKHLUMDZHHSDD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.22, ALogP 2.72, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)C(C)C6=O)c(O)cc(O)c3c(O)c2C(=O)C1C
InChIKey: RHNVLFNWDGWACV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.53, ALogP 5.09, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: OEZCOSKUDWILTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 4076 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.56, ALogP 4.49, HBA 4, HBD 1, PSA 44.39, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: RCRCIDZJGYMMJX-MRXNPFEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N#Cc1cccc(Cn2ccnc2)c1
InChIKey: BTCQQQUDIZILEJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: QZCYXWFWSDBJGL-MKTZDGHVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of 3[H]PDBu from Protein kinase C beta C1b domain
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 488.62, ALogP 3.52, HBA 7, HBD 2, PSA 110.13, QED 0.42
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccccc2)cc1
InChIKey: QRIUZGTYJLIFNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.56, ALogP 5.36, HBA 4, HBD 0, PSA 28.85, QED 0.38
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(O)[C@H]1CN[C@H](C(=O)O)C1
InChIKey: NRSBQSJHFYZIPH-DMTCNVIQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): c1cncc(C2=NCCC2)c1
InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 146.19, ALogP 1.66, HBA 2, HBD 0, PSA 25.25, QED 0.59
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(Cl)cccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LCSPIPBAMWVNCU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 606.13, ALogP 1.41, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LGGUFBYXMLCOMY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIKey: ZSJLQEPLLKMAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.22, ALogP -2.89, HBA 8, HBD 5, PSA 151.92, QED 0.27
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VIJWTJWNQTYPSK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 283.37, ALogP 3.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)sc2ccc(Cl)cc12
InChIKey: MNVVFWIYSOOEQC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.19, ALogP 1.57, HBA 9, HBD 3, PSA 181.15, QED 0.12
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIKey: DDSFKIFGAPZBSR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 2.53, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1=O)C(=O)c1nccs1
InChIKey: CVLTYFQCFUHCBP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against Trypsin
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: JYTDMONWVZXEMX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 197.24, ALogP 2.11, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2cccc(Cl)c2)c1
InChIKey: DHHRDAFJGXXXRG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 455.99, ALogP 2.98, HBA 4, HBD 5, PSA 134.09, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1=O
InChIKey: QURFFOZMRDDRRV-LYKKTTPLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.43, ALogP 1.8, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
InChIKey: FETGIINWKFBKIT-LYKKTTPLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: JSZBRMZCAIJCKB-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1629 nM (pChEMBL 5.788000106811523)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): c1ccc(OC[C@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-IRXDYDNUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): O=C(Cn1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SBPGWXSTCFNGPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.21, ALogP 1.67, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O
InChIKey: NWMJGRUHWFROPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 322.29, ALogP 3.72, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: XMEYRISTYAMHBD-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: JHQYDDFNYJJOIA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: ZYXHQIPQIKTEDI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 0, PSA 50.75, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: COARACZJPUUEKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.56, ALogP 2.53, HBA 6, HBD 2, PSA 96.07, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c(C)c1
InChIKey: FUBBWDWIGBTUPQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 453.47, ALogP 4.52, HBA 6, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: GYKDCMFZJCNANX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 369.44, ALogP 4.15, HBA 4, HBD 0, PSA 50.52, QED 0.74
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XBTOAXDXEWFSSU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QKOGDLJCRXBSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 382.44, ALogP 4.57, HBA 5, HBD 0, PSA 59.48, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: JGDQTUYVDMVTLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 478.61, ALogP 6.1, HBA 4, HBD 0, PSA 15.71, QED 0.3
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: DGCVIJKIYVPQOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition was determined at the dopamine transporter labeled with radioligand [3H]dopamine in nonstandard conditions on brain membranes obtained from rat
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 461.56, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.38
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: RFFULCJLCNPMMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition was determined at the dopamine transporter labeled with radioligand [3H]dopamine in nonstandard conditions on brain membranes obtained from rat
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 425.58, ALogP 5.09, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIKey: HPSUBMDJBRNXKK-BDQAORGHSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 366.37, ALogP 1.6, HBA 6, HBD 3, PSA 112.65, QED 0.51
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: SBTDJHOMUMWMRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 462.54, ALogP 5.63, HBA 4, HBD 0, PSA 28.85, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XFEZGNQTHVDGQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: FNQVTBNCYVCVGY-DUXPYHPUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma receptor binding was determined by labeling with radioligand [3H](+)-pentazocine on frozen membranes obtained from frozen guinea pig brain
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.55, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccc(F)cc2)cc1
InChIKey: UZULFJXPKRYCSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YSPRAXVSVOUKSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma receptor binding was determined by labeling with radioligand [3H](+)-pentazocine on frozen membranes obtained from frozen guinea pig brain
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.56, ALogP 4.72, HBA 4, HBD 0, PSA 28.6, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: JCAUILDHGRZBJB-HNQUOIGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma receptor binding was determined by labeling with radioligand [3H](+)-pentazocine on frozen membranes obtained from frozen guinea pig brain
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.52, ALogP 4.99, HBA 4, HBD 0, PSA 28.85, QED 0.47
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: HBCIRTUVEMENFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma receptor binding was determined by labeling with radioligand [3H](+)-pentazocine on frozen membranes obtained from frozen guinea pig brain
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.53, ALogP 4.91, HBA 4, HBD 0, PSA 28.85, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: LYIXFKYBWUFHPR-HNQUOIGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma receptor binding was determined by labeling with radioligand [3H](+)-pentazocine on frozen membranes obtained from frozen guinea pig brain
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.59, ALogP 5.46, HBA 4, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ILGNFWPPCYONIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: NFGAPEVEHRVFEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma receptor binding was determined by labeling with radioligand [3H](+)-pentazocine on frozen membranes obtained from frozen guinea pig brain
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.6, ALogP 5.38, HBA 4, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: OIZZRKWWQDVNRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-QZTJIDSGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Fc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: GRKHLUMDZHHSDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 213.22, ALogP 2.72, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)C(C)C6=O)c(O)cc(O)c3c(O)c2C(=O)C1C
InChIKey: RHNVLFNWDGWACV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.53, ALogP 5.09, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: RCRCIDZJGYMMJX-MRXNPFEDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N#Cc1cccc(Cn2ccnc2)c1
InChIKey: BTCQQQUDIZILEJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: QZCYXWFWSDBJGL-MKTZDGHVSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of 3[H]PDBu from Protein kinase C gamma C1a domain
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 488.62, ALogP 3.52, HBA 7, HBD 2, PSA 110.13, QED 0.42
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccccc2)cc1
InChIKey: QRIUZGTYJLIFNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition was determined at the dopamine transporter labeled with radioligand [3H]dopamine in nonstandard conditions on brain membranes obtained from rat
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.56, ALogP 5.36, HBA 4, HBD 0, PSA 28.85, QED 0.38
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(O)[C@H]1CN[C@H](C(=O)O)C1
InChIKey: NRSBQSJHFYZIPH-DMTCNVIQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): c1cncc(C2=NCCC2)c1
InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 146.19, ALogP 1.66, HBA 2, HBD 0, PSA 25.25, QED 0.59
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(Cl)cccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LCSPIPBAMWVNCU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 606.13, ALogP 1.41, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LGGUFBYXMLCOMY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIKey: ZSJLQEPLLKMAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.22, ALogP -2.89, HBA 8, HBD 5, PSA 151.92, QED 0.27
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VIJWTJWNQTYPSK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.37, ALogP 3.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)sc2ccc(Cl)cc12
InChIKey: MNVVFWIYSOOEQC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 626.19, ALogP 1.57, HBA 9, HBD 3, PSA 181.15, QED 0.12
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIKey: DDSFKIFGAPZBSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 2.53, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1=O)C(=O)c1nccs1
InChIKey: CVLTYFQCFUHCBP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-QGZVFWFLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator (tissue plasminogen activator)
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: JYTDMONWVZXEMX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 197.24, ALogP 2.11, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: XMEYRISTYAMHBD-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: JHQYDDFNYJJOIA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08