lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)N1CCC(=O)C=C1CC3.CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCN4C3=CC[C@]12C
InChIKey: WKDPWJCYKLSYEJ-KAKSCKKLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Tested against 5 alpha R-2 on human prostate homogenate from surgically derived benign hyperplastic tissue in experiment 1
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 713.02
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-AWEZNQCLSA-N
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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-RUZDIDTESA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of recombinant human C-MYC/DDK-tagged ENGase expressed in HEK293T cells using heat inactivated bovine ribonuclease B as substrate pretreated for 15 mins followed by substrate addition after 90 mins by SDS-PAGE analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CS(=O)(=O)O.N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIKey: NAMGRNXMZHEICS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against plasma kallikrein.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.42, ALogP 2.71, HBA 6, HBD 4, PSA 112.59, QED 0.24
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CXRYIOWSYCMRBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-2) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: GOHNNHJUJHBHKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1113.46
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LFCMSUAVRUAWBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 873.16, ALogP 8.22, HBA 10, HBD 3, PSA 160.34, QED 0.05
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: QWSQGNMNZXFUME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: RIQDBOXTROXGSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: IQQJSUNYAIVYLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: NIHFUDWBUGPYLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1124.4
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DDXKWMJFZQQOPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DGKVKPVCTNHARG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: YBISSPSHHZNLJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1121.44
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LUNNTHPNJWRDSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 871.18, ALogP 9.35, HBA 8, HBD 4, PSA 129.36, QED 0.04
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: IDWFSQOYDFDPLD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.45, ALogP 3.18, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KHFYESUEJDARJY-KSMVGCCESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 480.62, ALogP 5.99, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: NAAHZCJTIQTYPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 372.46, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: SJMOAYCYRJFSDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.63, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBHYQJYIXIXEOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.61, ALogP 5.85, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: ZKNMMRNUKRDXJG-KSMVGCCESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.56, ALogP 5.53, HBA 4, HBD 0, PSA 28.85, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccnc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FRHKTHQUBSBQOL-VEELZWTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.58, ALogP 5.33, HBA 4, HBD 0, PSA 28.6, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2CC3CC2CN3CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: ZCXRWGUZVGTKQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.6, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: XMJWJWGBUPVNJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.43, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC2CN3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBKYHGQTRSBVRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 462.58, ALogP 5.46, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(I)cc21.O=C(O)C(=O)O
InChIKey: AVZJOJWZRMWFIR-OZIFAFRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against human cloned serotonin transporter using 40-80 PM [125I]RTI.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.13, ALogP 5.74, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CC1CN(C(=O)OCCC(C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1OC.O=C(O)C(=O)O
InChIKey: ADQQDYXCCLZLFW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 401.47, ALogP 1.05, HBA 6, HBD 1, PSA 98.14, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XHTSGIGIZIFBQK-GFBUNEGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from kappa opioid receptor
Measurement: Ki > 7042 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 518.66, ALogP 5.49, HBA 4, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: PBIHHFZRICJQBU-WSZWBAFRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant murine Inducible nitric oxide synthase (inducible isoform)
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.37, ALogP -3.1, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(CCCN=C(N)N)B(O)O.O=C(O)C(F)(F)F
InChIKey: OLHCAALSCZGZGY-CEYVOKQTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured on trypsin obtained from Human purified enzymes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.34
Compound (SMILES): NC(=O)[C@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: KIXRRIXRLKWVMH-WSZWBAFRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant bovine eNOS (Endothelial nitric oxide synthase)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.4, ALogP -3.96, HBA 9, HBD 7, PSA 285.31, QED 0.05
Compound (SMILES): Br.Cc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-GUTACTQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonism of dopamine-stimulated [35S]GTP-gamma-S binding against human Dopamine receptor D2 in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: MHZVACMRVXGITD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 336.48, ALogP 3.57, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.CN1CCc2ccccc2Cc2cc(O)c(O)cc2CC1
InChIKey: HOFHGEGAPFFFFE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): Br.Br.N=C(NCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: KOMQNGMOYJEHAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of 2-[3-(imidazol-4-yl)-propyl]-1-(4-iodo-benzyl)-isothiourea dihydrobromide-induced intrinsic activity
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 274.39, ALogP 2.8, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[Br-].[Br-]
InChIKey: XWGBVWQVAZNSJR-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.79, ALogP 6.83, HBA 2, HBD 0, PSA 18.46, QED 0.19
Compound (SMILES): Cl.O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3
InChIKey: BROITKXZARYVJV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [3H]U-69593 from guinea pig brain membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.43, ALogP 3.5, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cl.O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3
InChIKey: OSFPCPAATVXBBD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [3H]U-69593 from guinea pig brain membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5)C(=O)O.Cl
InChIKey: YEMGWUWVHFMPRI-LFESUDCPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 619.72, ALogP 2.06, HBA 8, HBD 6, PSA 172.82, QED 0.23
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2/C(=N\NC(N)=O)CC[C@@]3(O)C1C5.Cl
InChIKey: QIYGMMZVSGQNFS-XVSNUZMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.4, ALogP 0.2, HBA 6, HBD 4, PSA 120.41, QED 0.53
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5)C(=O)O.Cl
InChIKey: HTCKLYYCORSVSX-ADWXUYGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 659.78, ALogP 2.84, HBA 8, HBD 6, PSA 172.82, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RHULUTUVLVQPPY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.49, ALogP 4.26, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: HQYHYQPZRRQLGY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.4, ALogP 4.3, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: DBEAKLVXASGQPF-FXRZFVDSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.37, ALogP 5.31, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1.Cl
InChIKey: YJXRBQIKJUJCPY-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat cortex using [3H]ketanserin as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCC4)CC2)cc1
InChIKey: POOQAGFAYZUAOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.58, ALogP 5.35, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): Cl.Cl.c1ccc(CN2CCC(CCSc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: MDGBXTAKWCZGIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.57, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.5
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1
InChIKey: JZBGBQHRSNYTDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.54, ALogP 5.5, HBA 4, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1
InChIKey: MPBJAGZLMDNYFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.55, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CN(C)CC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1.Cl
InChIKey: HSPRASOZRZDELU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human p60 c-src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: DVSVOPOYSZEXNR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1.Cl
InChIKey: PBTFITSGSNXSRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1.Cl
InChIKey: GXQFIEXOTQMHET-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.39, ALogP 2.21, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1.Cl
InChIKey: BMMXKEZIZIATHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cccc(C2SCC(=O)N2CCCN(C)C)c1.Cl
InChIKey: LYHKFHSQGGJTLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: NCBSFAILDALBSR-GAFHZLTCSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 794.05, ALogP 2.54, HBA 10, HBD 7, PSA 220.77, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: NGWUKBKSRCRGHG-HUNZMEKXSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.03, ALogP 2.47, HBA 10, HBD 8, PSA 243.55, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: FRPMNICJIRAIAJ-GQOPQNLNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 766, ALogP 2.08, HBA 10, HBD 8, PSA 243.55, QED 0.09
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1.Cl.O
InChIKey: PJIDVFZQECZKOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 500.63, ALogP 1.62, HBA 6, HBD 3, PSA 124, QED 0.41
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CNCCCCCCNCCSSCCNCCCCCCNCc4cccc(C(=O)N(C)CCCCCCN(C)c5nc(N)c6cc(OC)c(OC)cc6n5)c4)c3)nc(N)c2cc1OC.Cl
InChIKey: JTGIGLMHHVHYHJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1277.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCNCCSSCCNCCCCCCNCc3ccccc3C(=O)N(C)CCCCCCN(C)c3nc(N)c4cc(OC)c(OC)cc4n3)nc(N)c2cc1OC.Cl
InChIKey: MBLFCMOZLVTRNN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1277.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CNCCCCCCNCCSSCCNCCCCCCNCc4ccc(C(=O)N(C)CCCCCCN(C)c5nc(N)c6cc(OC)c(OC)cc6n5)cc4)cc3)nc(N)c2cc1OC.Cl
InChIKey: YMWOPVZIPSLTGP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1277.81
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.Cl.Cl
InChIKey: KJGXSMZHYBXPIS-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cl.c1ccc(C(OCCN2CCC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: FUVLLNBBAOQOIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.48, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BDTAKUVKDFYPOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 490.64, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
InChIKey: RCTFZAMYKGBOOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): Cl.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: QDRRSXILZLLSMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.66, ALogP 5.96, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)CC2.Cl
InChIKey: OZQBZVPJNWRAPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake in rat caudate homogenate.
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.51, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12.Cl
InChIKey: BSZAYAHSZXNOJI-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CNNC.Cl.Cl
InChIKey: WLDRFJDGKMTPPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 60.1, ALogP -0.66, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of recombinant human ACE2 using MCA-Tyr-Val-Ala-Asp-Ala-Pro-Lys(DNP)-OH as substrate preincubated for 15 mins followed by substrate addition and measured upto 15 mins by fluorescence assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.51, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
InChIKey: TYYBFXNZMFNZJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1268.88
Compound (SMILES): CC(=O)NCCCS(=O)(=O)O
InChIKey: AFCGFAGUEYAMAO-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.21, ALogP -0.6, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIKey: VQODGRNSFPNSQE-CXSFZGCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.45, ALogP 2.01, HBA 6, HBD 4, PSA 141.36, QED 0.46
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIKey: BDBMLMBYCXNVMC-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 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PPXLVGBVOZLEIW-ITQXDASVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1322.5
Compound (SMILES): CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
InChIKey: WRCHFMBCVFFYEQ-UHFFFAOYSA-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 289.81, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: WPVFJKSGQUFQAP-GKAPJAKFSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP -1.44, HBA 10, HBD 4, PSA 171.37, QED 0.41
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-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 = 14300.1 nM (pChEMBL 4.840000152587891)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIKey: IOYZYMQFUSNATM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 511.82, ALogP 8.05, HBA 4, HBD 0, PSA 38.25, QED 0.12
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.5, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: VXKHXGOKWPXYNA-PGBVPBMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1311.47
Compound (SMILES): CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
InChIKey: SKYSRIRYMSLOIN-UHFFFAOYSA-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 291.39, ALogP 2.18, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)SCC[N+](C)(C)C
InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.33, ALogP 2.61, HBA 4, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIKey: HDZAQYPYABGTCL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.75, ALogP 8.24, HBA 0, HBD 0, PSA 0, QED 0.16
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-GQKYHHCASA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 68460 nM (pChEMBL 4.170000076293945)
Descriptors: MW 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2[nH]1
InChIKey: CQCAEOCIDCCJDQ-RQJHMYQMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DNA polymerase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.2, ALogP 0.16, HBA 11, HBD 6, PSA 249.41, QED 0.21
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-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 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.48, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.56, ALogP 3.52, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.2, ALogP 0.7, HBA 4, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: YWGDOWXRIALTES-NRFANRHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 4.17, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.59, ALogP 5.38, HBA 4, HBD 1, PSA 49.77, QED 0.42