lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C
InChIKey: CUCUKLJLRRAKFN-BBATYDOGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 344.32, ALogP 1.5, HBA 7, HBD 2, PSA 117.97, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@@]3(C)C2)c2ccccc2)c1
InChIKey: YXRQVWQZHREQJU-VWIBBUNHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.46, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-ZUPWUQBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cccc(F)c3s2)c2ccccc21
InChIKey: NMHZWOGDGMEOEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Br)c21
InChIKey: GUQBGRCBXABIBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 455.25, ALogP 5.11, HBA 4, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1
InChIKey: LZTPJGBYVKLMTF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.54, ALogP 2.5, HBA 5, HBD 2, PSA 84.57, QED 0.63
Compound (SMILES): O=C(O)Cc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CSDQJTVCSKACSP-VWLOTQADSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.55, ALogP 7.06, HBA 3, HBD 1, PSA 63.33, QED 0.33
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(C(=O)c3cccc(I)c3)CC2)C(=O)N1
InChIKey: WHDVUUKXFNOVHH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 689.3, ALogP 3.87, HBA 6, HBD 2, PSA 108.05, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: PIDRHOSHBSZGGQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.24, ALogP 1.9, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2[nH]cnc3ncnc2-3)cc1OC
InChIKey: DMAQSRQCYMMUOG-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 23920 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.28, ALogP 2.07, HBA 6, HBD 2, PSA 84.95, QED 0.76
Compound (SMILES): CCC(CC)COc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: XPHPCVACEUTRMZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.13, ALogP 5.04, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIKey: UQABRPIJAIHKQN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.14, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: BUVGQEXSQXRZQG-LBQSHGEUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2007.22
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(F)c(F)cc3s2)c2ccccc21
InChIKey: IZFXTCQBFZQKFW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.37, ALogP 4.2, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(N3CCOCC3)ccc21
InChIKey: HHQZYRNRGYRKKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 461.47, ALogP 4.18, HBA 6, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-RUZDIDTESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(CCN2C[C@H]3C[C@H]3C2C)c2ccccc2)c1
InChIKey: RMIOCWSMLOFBIC-YVWADPGTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.59, ALogP 6.44, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: FFOFJMKSEMVOQQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.39, ALogP 3.76, HBA 6, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KSVLXWHLBMOFAO-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCNCC2)C(=O)N1
InChIKey: QGNGZCPBWQOYKN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.3, ALogP 1.71, HBA 6, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)c(F)cc2F)CC1
InChIKey: AUQZROKGNYIFMG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.45, ALogP 2.94, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-VWLOTQADSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@H]3C2C)c2ccccc2)c1
InChIKey: UKYRHFCTPDJDMB-MLFFRYNPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 321.46, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(O)Cn1c(-c2ccccc2)c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: NSCSREDUSXKQTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.46, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(-c3ccccc3)cc21
InChIKey: OTPMXLDHDYTZCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.46, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIKey: FLDRISVQKHOVEE-VWLOTQADSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-PCODVIEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc(C(O)(C(=O)OCC#CCN2CC3CC3C2)C2CCCC2)cc1
InChIKey: FVUJGTUMLXJKBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 383.49, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)cc(F)cc3s2)c2ccccc21
InChIKey: LBSWZVZSRDJJKZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.37, ALogP 4.2, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(Cl)cc21
InChIKey: ZDIUGIKYBAWLSY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C
InChIKey: VFUQRJKBLCJEIH-XLCOUGHXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 1083.7 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.49, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.69
Compound (SMILES): CN1C2CCCC1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JBONEHVIUFEJGP-SOAGJPPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2cc(Cl)ccc21
InChIKey: VMWNCFKCEYKJMC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.83, ALogP 5.6, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: QNIZBEIHYCQTEQ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.91, ALogP 5.24, HBA 5, HBD 1, PSA 70.02, QED 0.36
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: VIPZGFVAWMFKDS-QHCPKHFHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 binding to human prostanoid DP receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.52, ALogP 7.13, HBA 3, HBD 1, PSA 63.33, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 binding to human prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: PDWWLSBHJFKDFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.05, ALogP 4.02, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: DMILDBSUKKQQDG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.08, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-XMMPIXPASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Cl)ccc21
InChIKey: WGSTWZUKTXSKQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: HYFHKEYEUYHQDQ-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.9, ALogP 4.36, HBA 5, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ASVJPCQXPWNHDI-XLCOUGHXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.47, ALogP 4.3, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): C[Si](C)(C)c1ccc(N2CCN(C3(c4ccc(Oc5ccc(Br)cc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: OCXZZMWHJAJWII-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 607.58
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-ZWDYZTTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neuroglioblastoma) cell membranes by [3H]DPDPE displacement.
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): COc1ccc(Oc2ccc(C3(N4CCN(CCO)CC4)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: OCQPVQCJWDXDLQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.48, ALogP 0.66, HBA 8, HBD 3, PSA 120.44, QED 0.52
Compound (SMILES): CC(C)CCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: ODAODKMSZRASPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 394.1, ALogP 4.65, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCCCCCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: FVDRTJXVCUAOCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.13, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: JZIURJIEJBKSKI-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 531.48, ALogP 4.73, HBA 6, HBD 1, PSA 79.25, QED 0.35
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Br)ccc21
InChIKey: NHJYISUWMXIZTK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 455.25, ALogP 5.11, HBA 4, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): CC(C(=O)O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: VQIGXTICBHCZMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 390.39, ALogP 4.9, HBA 4, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(I)cc3)CC2)C(=O)N1
InChIKey: IJXPNMMIIHZGBN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 661.29, ALogP 4.23, HBA 6, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-QZLCNWOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-YTRKHUOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Cl)c21
InChIKey: NEFZRUQWIIKRDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: GRKSCYLPVRPFEA-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 541.58, ALogP 3.12, HBA 8, HBD 1, PSA 113.39, QED 0.37
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIKey: XLHPOAMYVQMRPZ-VWLOTQADSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc2n1CC(=O)O
InChIKey: XGGQPJUUZQBRKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): COc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2c1
InChIKey: XYRLFBSZSQHAJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.39, ALogP 4.35, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-RUZDIDTESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN1C2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1[C@@H](O)C2
InChIKey: IKLFPVAAXYPLEK-ATSKTCODSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.88, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(I)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIKey: QZPPOPJGCFXELG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.35, ALogP 1.25, HBA 7, HBD 3, PSA 111.21, QED 0.37
Compound (SMILES): O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: KLFCJXAPIFIIFR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.25, ALogP 2.23, HBA 4, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CC[C@H]2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-VWLOTQADSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: WXUZGCQTOVWUDO-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 528.01, ALogP 3.62, HBA 7, HBD 1, PSA 104.16, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)c(Cc1nc3cc(C(F)(F)F)ccc3s1)cn2CC(=O)O
InChIKey: OMRPWZWTFRKTCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 404.41, ALogP 5.25, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc3c(F)c(F)cc(F)c3s1)cn2CC(=O)O
InChIKey: JFCAIUYRRZCNPW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.38, ALogP 4.35, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-XMJNPIQJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): O=C(O)CCn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: VZEFZFGCCPPMQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 390.39, ALogP 4.73, HBA 4, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MZBLVXSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): c1cn(CCCNc2[nH]cnc3ncnc2-3)cn1
InChIKey: YRKNUEQFXHPPDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.27, ALogP 1, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): c1ccc(CNc2[nH]cnc3ncnc2-3)nc1
InChIKey: HZXVLXGTEHXACU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 13306 nM (pChEMBL 4.880000114440918)
Descriptors: MW 226.24, ALogP 1.31, HBA 5, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): CCC(CC)COc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: WDJZIEHFYCTEMU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.1, ALogP 4.65, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@@]3(C)C[C@@]3(C)C2)c2ccccc2)c1
InChIKey: IGDUYYPNRWRNRT-VKGMXUHCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2
InChIKey: FLDRISVQKHOVEE-RUZDIDTESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1cccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c12
InChIKey: VKCHKAQCSBEZSI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibitory activity against Aurora kinase B
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CC1(C(=O)CC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QDOPVBPHOQDBJS-JKQUCLBSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 528.73, ALogP 7.35, HBA 4, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1
InChIKey: KTPFSPDDZUMWHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 580.4, ALogP 3.53, HBA 8, HBD 2, PSA 134.12, QED 0.26
Compound (SMILES): O=C(O)Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIKey: BNBWGVDBRHRJFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.11, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(CCBr)CC2)C(=O)N1
InChIKey: YDMULAZNHVGCAM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 566.25, ALogP 2.82, HBA 6, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O
InChIKey: LRCLIDIMQAJTGZ-GQCTYLIASA-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 302.28, ALogP 2.26, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(F)cc21
InChIKey: YAKLHRCDDYEKID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.35, ALogP 4.48, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2c(Cl)cccc21
InChIKey: CDWSQWCRQNBXLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(N3CCOCC3)cc21
InChIKey: ZFHMZAGFUQFFEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 461.47, ALogP 4.18, HBA 6, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: LHSZBYIVFZJSTN-CWLLNSANSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 193.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 401.93, ALogP 4.67, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2
InChIKey: XLHPOAMYVQMRPZ-RUZDIDTESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLLJFSCSXTYVTN-UPWOUFKKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 10.64 nM (pChEMBL 7.96999979019165)
Descriptors: MW 2660.96
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XQMPAWYRHAOJTE-JLQTWWGSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1959.23
Compound (SMILES): CC(C)N1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: GIJHNOWTLZLFTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.38, ALogP 2.83, HBA 6, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: KYHVTMFADJNSGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.36, ALogP 4.34, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): CN1C2CCCC1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JBONEHVIUFEJGP-MHJFOBGBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(F)ccc21
InChIKey: MZZSMPKRYXXFET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 394.35, ALogP 4.48, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)cc(C(C)C)c1O
InChIKey: PFUQJKKBXJZCRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.17, ALogP 6.65, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O
InChIKey: JGGAMHOLNQQBQX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 3.07, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(O)cc1
InChIKey: JRNSRWHZOUBRQN-FPYGCLRLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(CCN2C[C@H]3C[C@H]3C2)c2ccccc2)c1
InChIKey: LJEDBHVTQZZEDP-IQCGEYIDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): Cc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2c1
InChIKey: IZPJNGSNFRVSDL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(F)c21
InChIKey: HMVAUYQQSPIFND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.35, ALogP 4.48, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CN1C2C[C@H](OC(c3ccccc3)c3ccccc3)CC1[C@@H](O)C2
InChIKey: LBGCRMGYOOCENN-PCODVIEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 323.44, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: In vitro activity at Ionotropic glutamate receptor using cortical wedge assays in rat brain synaptosoma
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: BUBFNVUAHRKJPI-AERWKNDNSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.35, ALogP 2.45, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC1(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: KTPYDYSZADMEGK-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.45, ALogP 7.49, HBA 2, HBD 0, PSA 40.62, QED 0.23
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5[nH]cnc45)CC3)cccc2n1
InChIKey: FGBDLJIVZVBTAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.51, ALogP 3.62, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: XDMSCJBUSTWQPT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 503.56, ALogP 3.62, HBA 8, HBD 0, PSA 101.28, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: UNVYWLOYBPSPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.93, ALogP 4.3, HBA 6, HBD 0, PSA 71.74, QED 0.4
Compound (SMILES): C[C@H]1C[C@](N)(C(=O)O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: BQVZICWQBFTOJX-PUMWMYNLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 3
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-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 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c(N)c4)CC3)cccc2n1
InChIKey: NTWRIBWXGNMFKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.5, ALogP 3.03, HBA 6, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-PGXSJUQOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIKey: LBMUXQIIUJNCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1C
InChIKey: WNBVYZJUSZQNIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.52, ALogP 4.27, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5ncccc45)CC3)cccc2n1
InChIKey: RDRCWUAGNOMDCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47