lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1
InChIKey: KECQCXBFPDGSOO-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 449.52, ALogP 4.04, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21
InChIKey: IOAPPLGKQYAVIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 252.27, ALogP 3.22, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21
InChIKey: OVFXCANAVHBWGG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 284.34, ALogP 3.53, HBA 4, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: CWVDSPSUXSWOOC-GMAHTHKFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.61, ALogP 2.26, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: INQGOZPUMJRPOU-YZNIXAGQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 597.59, ALogP 5.06, HBA 5, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3cccs3)C2)cc1
InChIKey: VKYNYXPOEOHVPQ-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 387.55, ALogP 3.08, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCCC1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2CC)=C(O)O1
InChIKey: CVAWNUUBSWFOOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration required to inhibit human immunodeficiency virus 1 protease in MT-4 cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.59, ALogP 6.99, HBA 4, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: NQYWUYPYYFALAI-SIHBAMTISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 51.88 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCOP(=O)(c1cccs1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: HFCXLBPJFPHTAN-PDNQZYNLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 59.16 nM (pChEMBL 7.230000019073486)
Descriptors: MW 366.38, ALogP 2.54, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1
InChIKey: HRFSIOJQIYPVAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.36, ALogP 4.7, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): CCC[C@@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: DXAZLKAOWFRAEW-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.8, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-GLDDHKADSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-AEKMKHNFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1C(Nc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GLDDBILAEOMQJI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.41, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CN1CCCC1c1ccc(CC(O)c2ccccc2)nc1
InChIKey: XRCWMJGEDJYVOL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 282.39, ALogP 3.12, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): CN1CCCC1c1ccc(/C=C/c2ccccc2)nc1
InChIKey: IAIMFIRBZCRBRR-PKNBQFBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.37, ALogP 4.02, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): NC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: SDPJKYOUDICJGH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 253.26, ALogP 2.12, HBA 4, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): CC/N=C1/C(c2ccc(O)cc2)=C(O)c2cc(O)cc(O)c21
InChIKey: HSEJJVQDYADLME-VLGSPTGOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 297.31, ALogP 3.05, HBA 5, HBD 4, PSA 93.28, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccs1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: FBIXVVSBGBUTAX-UPVQGACJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.71, ALogP 3.61, HBA 6, HBD 2, PSA 73.91, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCN(Cc3ccc(OCCCN(C)C)cc3)C2)ccc1Br
InChIKey: KEESKYWYRHJJOM-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.44, ALogP 4.09, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2c(O)cc(O)cc21
InChIKey: RVOVFKZJNLMQFA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 330.34, ALogP 3.96, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COC(=O)Cc1csc(-c2nc3cc4ccccc4cc3nc2-c2cc(CC(=O)OC)cs2)c1
InChIKey: YTXYGLKAPGAMHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 488.59, ALogP 5.67, HBA 8, HBD 0, PSA 78.38, QED 0.23
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@H]2[C@@]2(O)OCC3=C2[C@H](O)C[C@@H](C)[C@]3(C)CC1
InChIKey: QERBULPKWCHSBH-HWLXXCBNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.46, ALogP 3.09, HBA 4, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@]3(C)CC1
InChIKey: OGWUAOXLICPHRC-QVNAMRPASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 318.46, ALogP 4.12, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CC2Nc3ccccc3C2C[C@@H]1C(=O)NO
InChIKey: AVBJISHPTVGUMF-NCOWXEORSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 431.43, ALogP 2.71, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: UWMXSEPOOAWMGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.24, ALogP 3.56, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: VBXDUSMRNQVJRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 399.64, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): c1ccc2cc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5c4)N3)ccc2c1
InChIKey: WRVWWMVDMLSBEJ-ISILISOKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ccccn2)CC1
InChIKey: QWHRQGMDSFDKJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.46, ALogP 1.33, HBA 6, HBD 0, PSA 65.98, QED 0.42
Compound (SMILES): CCN(CC)CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: NQUUIXIBNFFYTG-GFTAOQHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 16.71 nM (pChEMBL 7.78000020980835)
Descriptors: MW 461.5, ALogP 2.8, HBA 6, HBD 2, PSA 91.34, QED 0.32
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VAAWZLDCNFSXON-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): O=C(O)CCCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCCC(=O)O)s2)s1
InChIKey: FQTQYVDHMBTSKX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 516.64, ALogP 7.05, HBA 6, HBD 2, PSA 100.38, QED 0.19
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(Sc3ncc[nH]3)oc2c1
InChIKey: KBNOMKZSDGZHER-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.4, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): O=C(O)Cc1cccc(OCCc2ccccc2)c1
InChIKey: OALSRRFAECYMBO-UHFFFAOYSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]NCS-382 (16 nM) from GHB receptor of rat cerebrocortical membranes
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.3, ALogP 2.94, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)Cc1cccc(OCc2ccccc2)c1
InChIKey: LLZKAZNUCYYBQO-UHFFFAOYSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]NCS-382 (16 nM) from GHB receptor of rat cerebrocortical membranes
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 242.27, ALogP 2.89, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1ccc(CCc2ccc(C3CCCN3C)cn2)cc1
InChIKey: YYKBTIZVIYSDEW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 296.41, ALogP 3.64, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCN(C)CCc1cccnc1
InChIKey: QZTFLMIFZZZMFH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 164.25, ALogP 1.58, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): NCCCCNC(=O)c1ccc(CN=C(N)N)c2ccn(CCc3ccccc3)c12
InChIKey: ZUAQDZGWBBWGOY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effective concentration against murine voltage-gated potassium channel subunit Kv1.3 expressed in L929 cells using patch clamp
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 406.53, ALogP 2.13, HBA 4, HBD 4, PSA 124.45, QED 0.23
Compound (SMILES): CN(C)c1ccc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YYFWMWSMLYGHCD-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 508.86, ALogP 5.91, HBA 4, HBD 0, PSA 52.98, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1
InChIKey: VKBRZMNUYNOYGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.79, ALogP 6.19, HBA 3, HBD 0, PSA 49.74, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(CCO)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: QAAMJGGJVHEAAE-LUIZSJORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.51, ALogP 0.74, HBA 7, HBD 2, PSA 129.12, QED 0.65
Compound (SMILES): CC(C)C(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: RXYQORMYEGIIIL-UBFHEZILSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.47, ALogP 1.6, HBA 4, HBD 2, PSA 99.22, QED 0.77
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ZWMSFNHMNBRVKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 415.92, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C(C)C)c1
InChIKey: LWARFUCVQWIDMJ-YXLFCKQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.54, ALogP 6.51, HBA 3, HBD 0, PSA 46.61, QED 0.21
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BTQHAWWINOTNQQ-QPWUGHHJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against steroid sulfatase in placental microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 379.48, ALogP 2.7, HBA 5, HBD 1, PSA 95.69, QED 0.87
Compound (SMILES): CC(=O)ON1C(=O)/C(=C\c2[nH]c(C)cc2C)c2ccccc21
InChIKey: HWWYXYHWXAFCRN-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.33, ALogP 3, HBA 3, HBD 1, PSA 62.4, QED 0.87
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: KZFWFFCAGSLUEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.45, ALogP 3.54, HBA 6, HBD 1, PSA 95.86, QED 0.65
Compound (SMILES): CN1[C@@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-JNQSZTNGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(P(=O)(OC2CCCCC2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OXKSBCZGUUDVJJ-HJZHLRNFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 6.577 nM (pChEMBL 8.180000305175781)
Descriptors: MW 444.47, ALogP 3.8, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CCC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: KTROZCSOTWUOOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.53, ALogP 4.17, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: AJURAEJVSNFUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): Nc1ncnc2nc(-c3nccs3)c(Cc3cccc(Br)c3)cc12
InChIKey: VQZGPFFVGVAMHE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.29, ALogP 4.08, HBA 6, HBD 1, PSA 77.58, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(-c3cncnc3)cc2)cc1
InChIKey: LWJJWCUIWNFIMD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.45, ALogP 4.71, HBA 6, HBD 1, PSA 90.47, QED 0.48
Compound (SMILES): CC1CC(c2ccc(Cl)c(Cl)c2)=NN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OVNWHRHFWJKTER-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.72, ALogP 4.83, HBA 3, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccsc2)cc1
InChIKey: OZPATYYNBNCREL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: IXTYKLRDJPLWOX-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.45, ALogP 0.82, HBA 6, HBD 1, PSA 108.89, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: HLMWNBIZKQIDFC-VPUSJEBWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 550.77, ALogP 4.77, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: MJILSLANRSNRPK-BQAIUKQQSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]-Iloprost binding to human Prostanoid IP receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.52, ALogP 6.51, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1
InChIKey: OETIZXGALYTAHK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C2CCCCC2)c1
InChIKey: RNCDRMKEWZRYFM-FRCMOREXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.61, ALogP 7.3, HBA 3, HBD 0, PSA 46.61, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: BXQWRCZEJFZOMS-XFXZXTDPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-ZAEYVGPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 639.8, ALogP -0.76, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMMJRHRZYGSRLK-OPTRWXFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity against mu opioid receptor of guinea pig ileum
Measurement: IC50 = 0.509 nM (pChEMBL 9.289999961853027)
Descriptors: MW 818.93, ALogP 1.03, HBA 11, HBD 9, PSA 308.52, QED 0.02
Compound (SMILES): CCOP(=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: PTSHMCCZVCAMNJ-WNEYBHKTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 0.3097 nM (pChEMBL 9.510000228881836)
Descriptors: MW 436.45, ALogP 4.14, HBA 4, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIKey: JYEWQWZFTYOTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.54, ALogP 6.27, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)C(=O)NC(C)C)c1
InChIKey: VABNVUYEAHYWKW-VTRAWOOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 522.57, ALogP 7.19, HBA 3, HBD 1, PSA 58.64, QED 0.19
Compound (SMILES): CN1[C@@H](CCc2ccccc2)C=CC[C@H]1/C=C/c1ccccc1
InChIKey: UCDMZWGIPMAITB-XFYDLJOTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)C2C(C)(C)C
InChIKey: VTZJPMVHYRFJCD-ZRAKIVDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.53, ALogP 2.4, HBA 5, HBD 1, PSA 99.66, QED 0.82
Compound (SMILES): CCCCc1cc2c(N)ncnc2nc1-c1cccs1
InChIKey: OFGTXURSNNZGJA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.39, ALogP 3.68, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2cccs2)cc1Br
InChIKey: MIOPCKKTKOHHHE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.3, ALogP 4.77, HBA 6, HBD 1, PSA 73.92, QED 0.52
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: SEOCPIYKSQVLNY-AHTKWCMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.49, ALogP 2.32, HBA 4, HBD 2, PSA 99.22, QED 0.76
Compound (SMILES): CC(C)(C)C(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: MDZKYXKTFWHKLJ-MZQXSQAVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.47, ALogP 2.12, HBA 4, HBD 2, PSA 99.22, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2CCc2ccccc2)cc1
InChIKey: KEQLQLBJQHZYQF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.47, ALogP 4.13, HBA 5, HBD 1, PSA 67.93, QED 0.57
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccncc3)C2)cc1
InChIKey: FQBSGBWFFYVWDA-FQEVSTJZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1nc2ccccc2[nH]1
InChIKey: JHRSGCIIDRWHCD-UARRHKHWSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Inhibitory concentration against human P2X purinoceptor 1 (hP2X1) expressed in CHO-K1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 525.68, ALogP 2.95, HBA 7, HBD 5, PSA 140.23, QED 0.26
Compound (SMILES): CCOP(=O)(c1ccccc1F)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: PIHNCDLSZQOOPU-DIERRCTGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 32.14 nM (pChEMBL 7.489999771118164)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NO
InChIKey: MDDQQIMYYBMNMU-BXWDTWGJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 328.31, ALogP 1.52, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: XDYCDXFDVOBDOO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 434.3, ALogP 4.88, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): CCc1cc(C(=O)O)ccc1OCCc1cnc2c(c1)C(=O)N(C)c1cccnc1N2CC
InChIKey: YMKHMSHTUHYJPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.51, ALogP 4.11, HBA 6, HBD 1, PSA 95.86, QED 0.58
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): C/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O
InChIKey: BDYHNCZIGYIOGJ-XWCPEMDWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.14, ALogP -0.48, HBA 3, HBD 4, PSA 120.85, QED 0.37
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: DOYVDLYBFCKRNO-ZMUVCXEASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.61, ALogP 7.3, HBA 3, HBD 0, PSA 46.61, QED 0.19
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: FTHIJNIJEUKTEC-OYRHEFFESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: XFRNCXGSJUADFM-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.58, ALogP 4.31, HBA 5, HBD 2, PSA 73.91, QED 0.35
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)cc1
InChIKey: FBJCHFHVYRMSBS-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 460.42, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: SOYGWDUWIWWWAW-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.45, ALogP 0.2, HBA 5, HBD 1, PSA 110.74, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: VFEIILTWNXAIFK-AHWVRZQESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.67, ALogP 2.95, HBA 6, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: IQQMBSCNZDSBKA-QFIPXVFZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 2.89, HBA 5, HBD 1, PSA 68.6, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: PTIGCKULWOAKIL-IGKIAQTJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.68, ALogP 3.91, HBA 6, HBD 2, PSA 83.14, QED 0.4
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccccc3)C2)cc1
InChIKey: CZBVRSQZYXPXJA-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.52, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC(C)Cc1cc2c(N)ncnc2nc1-c1ccc(N(C)C)cc1
InChIKey: PLPVTHZVWWMXSP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.43, ALogP 3.54, HBA 5, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21
InChIKey: DHPCBFMFERFZLR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.14, ALogP 3.56, HBA 3, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CCN1c2ncc(CCOc3cccc4c(C(=O)O)cccc34)cc2C(=O)N(C)c2cccnc21
InChIKey: RGXWYMLZSKCYEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HHOJHFKKQUQMQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449.47, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(O)cc32)[nH]1
InChIKey: GUXYHZUGDWFOBA-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.29, ALogP 2.83, HBA 2, HBD 3, PSA 65.12, QED 0.54
Compound (SMILES): CCC[C@@H](Oc1ccc2ccccc2c1)C(=O)O
InChIKey: OMXNKDLNBLDNDT-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.29, ALogP 3.47, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-FGZHOGPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-VCYPYNMISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C(C)C)c1
InChIKey: PLLOUMRDXDSKRH-YXLFCKQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.54, ALogP 5.63, HBA 4, HBD 0, PSA 59.5, QED 0.34
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(O)c2ccc(O)cc21
InChIKey: VXADQLYVEUPXAG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.24, ALogP 2.72, HBA 4, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(O)c2cc(O)cc(O)c21
InChIKey: LQBURCXFHFUJJI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 270.24, ALogP 2.43, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cc3c(N)ncnc3nc2-c2ccncc2)cc1
InChIKey: JEURLXBZQRWMBJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.41, ALogP 3.4, HBA 6, HBD 1, PSA 80.82, QED 0.61
Compound (SMILES): c1csc(-c2nc3cc4ccccc4cc3nc2-c2cccs2)c1
InChIKey: KJGKKTZSQZGMIO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 344.46, ALogP 6.24, HBA 4, HBD 0, PSA 25.78, QED 0.35
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(=O)c2c(O)cc(O)cc21
InChIKey: HHVMWRVANSDUKF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 268.27, ALogP 2.93, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2cc(O)cc(O)c21
InChIKey: GXCDFQARGZTHCW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.34, ALogP 3.96, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c1
InChIKey: ABXKNNGMEKVIBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus 1 protease in MT-4 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.63, ALogP 7.13, HBA 4, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]3C[C@@H](C)[C@](C)(CC1)[C@]14CO[C@](O)([C@H]2O)[C@]31O4
InChIKey: HXNQQVVTMAHKGR-JEGKFGHNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 350.46, ALogP 2.3, HBA 5, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): CCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: BLLKMHPEGRBPKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): O=C(C(=O)c1ccco1)c1ccco1
InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 190.15, ALogP 1.94, HBA 4, HBD 0, PSA 60.42, QED 0.55
Compound (SMILES): O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: CUUMQBIJNWGQLU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 310.35, ALogP 5.06, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: WTCQCWGLSGOPNV-HNRBIFIRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(F)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: BDODXGJAWNBMNH-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 489.56, ALogP 6.93, HBA 3, HBD 0, PSA 46.61, QED 0.27
Compound (SMILES): CCOP(=O)(c1ccc(N)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: XRIFBRFEZLXEFP-SIHBAMTISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.37, ALogP 2.06, HBA 5, HBD 3, PSA 104.89, QED 0.32
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C2CCCCC2)c1
InChIKey: FHYPJMWYTKIUQE-XPWSMXQVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.61, ALogP 6.55, HBA 4, HBD 0, PSA 59.5, QED 0.27