lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: VLQRTOJDGFJEIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2)c1O
InChIKey: NEILEDNOTIXAIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.39, ALogP 4.12, HBA 5, HBD 1, PSA 77.04, QED 0.66
Compound (SMILES): Nc1ncc(Cc2cc(I)c(OCCCOc3ccccc3)c(I)c2)c(N)n1
InChIKey: ZLTHPBDPJUEVAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.21, ALogP 4.29, HBA 6, HBD 2, PSA 96.28, QED 0.3
Compound (SMILES): COc1c(I)cc(Cc2cnc(N)nc2N)cc1I
InChIKey: HOVOAFDUGCCWRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.06, ALogP 2.45, HBA 5, HBD 2, PSA 87.05, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIKey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 287.36, ALogP 1.92, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): Nc1ncc(Cc2cc(I)c(O)c(I)c2)c(N)n1
InChIKey: JQMFUPURXULSDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 468.04, ALogP 2.15, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: MIMFNRPHMYSQMK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3cc[nH]n3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: APIAEPVFPGPDTC-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 532.63, ALogP 2.85, HBA 6, HBD 3, PSA 145.47, QED 0.22
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N
InChIKey: WFBZIFZFHLQCPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 275.31, ALogP 0.83, HBA 7, HBD 3, PSA 122.3, QED 0.71
Compound (SMILES): Nc1ncc(Cc2cc(Cl)c(N)c(Cl)c2)c(N)n1
InChIKey: WTIRTQHTGPHRMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 284.15, ALogP 2.12, HBA 5, HBD 3, PSA 103.84, QED 0.73
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4)c3)C2=O)c1
InChIKey: GHTCPFMNNGJXEF-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 448.55, ALogP 2.72, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): CNc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BJICCIKPCNFXBO-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 451.55, ALogP 2.24, HBA 5, HBD 4, PSA 128.38, QED 0.32
Compound (SMILES): CCC(CC)CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: OVRLABAFXJPIMU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.51, ALogP 5.69, HBA 2, HBD 2, PSA 29.1, QED 0.65
Compound (SMILES): N=C(N)c1cccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: KADFSBSWLWCEIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: DFCOTNHMCMNBET-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.53, ALogP 2.68, HBA 4, HBD 3, PSA 99.28, QED 0.43
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-MIGSVPMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PGISICCZCCKRDY-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 509.59, ALogP 1.41, HBA 6, HBD 3, PSA 159.88, QED 0.29
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CC(=O)O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BMKKZVYRLGQPSR-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 510.57, ALogP 2.01, HBA 6, HBD 3, PSA 154.09, QED 0.29
Compound (SMILES): CCN(CC)CC1CC(=O)c2c([nH]c3ccccc23)C1
InChIKey: LMMAILCVHOFRRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was measured for the inhibition of [3H]ketanserin binding to rat frontal cortex membrane (5-HT2A receptor)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 3.25, HBA 2, HBD 1, PSA 36.1, QED 0.93
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: WQWOHPVWTNJMHH-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.55, ALogP 2.72, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: WAKHYEXESZKKAD-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 478.57, ALogP 2.73, HBA 5, HBD 3, PSA 125.58, QED 0.34
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccncc3N2O1
InChIKey: QQWLSTBNUSPPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-HT2C receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: CEEARFKAZMLMSC-NOCPHRDISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of Elastase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 890, ALogP -0.01, HBA 11, HBD 10, PSA 346.66, QED 0.05
Compound (SMILES): N[C@@](CCC(c1ccccc1)c1ccccc1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: MYZZJMFAJXSPSC-KXXXGBTESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.1, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): N[C@@](CC1CCC1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: FRMQZSOWTABKHV-MUWNOXIOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.26, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]c3ccccc3c21
InChIKey: OZMFVKDFRHXPOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was measured for the inhibition of [3H]ketanserin binding to rat frontal cortex membrane (5-HT2A receptor)
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 404.49, ALogP 4.65, HBA 3, HBD 1, PSA 53.17, QED 0.64
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: NUQFHKRIDTWCJR-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 542.66, ALogP 4.12, HBA 5, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: WVVSZNPYNCNODU-XTQGRXLLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12
InChIKey: BVXSUBIQNBZFNG-XWLWVQCSSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 183.29, ALogP 1.39, HBA 2, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: URZNSEWPQRLLLE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.57, ALogP 1.01, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(NCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: IYILOENZYSJADU-UPQYSNQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.48, ALogP 3.1, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: IFUFBKYZHPAPTH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.51, ALogP 0.23, HBA 8, HBD 2, PSA 142.55, QED 0.43
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2o1
InChIKey: MULLDMIPFVHJIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]raclopride as radioligand.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 3.38, HBA 5, HBD 0, PSA 45.92, QED 0.5
Compound (SMILES): Cc1c(C)c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: LNAQGJPALKPMLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]raclopride as radioligand.
Measurement: Ki = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 392.5, ALogP 4, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): Cc1ccc2[nH]cc(CCN)c2c1
InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OCCCC)cc3)C2C(=O)NO)cc1
InChIKey: NWAZOLPVSMLDTN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.76, ALogP 3.6, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: BTCVFONGAMKUGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.28, ALogP 2.49, HBA 3, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): Cc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: GKYBNMJPQSRWPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]raclopride as radioligand.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): N=C(N)c1cccc(CN2C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1
InChIKey: RULLJBUERODHGQ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: SEVJOVQXGIFGQF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.45, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: YADBBXNZWAKUJI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.45, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CNc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: KKYZBPZKVOKDDQ-LOMUYOJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.39, ALogP 1.53, HBA 4, HBD 2, PSA 44.73, QED 0.77
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1
InChIKey: AOOVDEATYRPCIJ-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 596.59, ALogP 3.3, HBA 11, HBD 4, PSA 164.61, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: BCWUIVYEXBBRHO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.54, ALogP 0.62, HBA 8, HBD 2, PSA 142.55, QED 0.43
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-CVSAEHQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)cc3)C2=O)c1
InChIKey: JYJBKTYIKVXOEX-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): CCCN(CCC)C1COc2ccc3nc(N)sc3c2C1
InChIKey: DSJQTHADLDMTRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O
InChIKey: LSTSYXGQPRASQW-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccnc1
InChIKey: VLOHMAQWBNIHQH-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)nc1
InChIKey: GOJWRHCDABBPFH-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.8, ALogP 2.77, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccccn1
InChIKey: SKLGDOLOUGYSCJ-DHZHZOJOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)s3)C2=O)c1
InChIKey: YYBTWQPBNZCADF-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): Cn1ccnc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: OIUQBFUDCXVJLM-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 452.54, ALogP 1.45, HBA 6, HBD 3, PSA 134.17, QED 0.37
Compound (SMILES): O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: APZYKUZPJCQGPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 289.38, ALogP 3.14, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: YGGASQPEKIGCKJ-DUXPYHPUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3[nH]2)c1O
InChIKey: KDPPKUHLJVHJSQ-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 380.43, ALogP 2.96, HBA 6, HBD 3, PSA 125.02, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3o2)c1O
InChIKey: DAXNLYJBKOOJIV-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.41, ALogP 3.23, HBA 7, HBD 2, PSA 122.37, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O
InChIKey: PIEHGIDXVHAXHW-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 354.43, ALogP 3.39, HBA 5, HBD 2, PSA 96.34, QED 0.47
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc3ccccc3c2)c1O
InChIKey: PWAFUGMDLMAVBQ-CAOOACKPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.46, ALogP 4.24, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): N=C(N)c1cccc(Cn2cc(CCc3ccc4ccccc4c3)c3ccccc32)c1
InChIKey: GFUUBFXNUSKZLY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 403.53, ALogP 5.91, HBA 2, HBD 2, PSA 54.8, QED 0.27
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+]([O-])cc4)cc3)C2=O)c1
InChIKey: SZEXFVUBNSFXHR-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 465.54, ALogP 1.35, HBA 5, HBD 3, PSA 143.29, QED 0.21
Compound (SMILES): CN1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BAIPTFNICURJIB-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.36, ALogP 1.76, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): CC1(C)OC(/C=C/COc2ccc3ccc(=O)oc3c2)=CC1=O
InChIKey: BAELQMYRLYWOLC-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.32, ALogP 2.99, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1
InChIKey: BOWXEPIUZVMXHM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.43, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1cc2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIKey: CHXMFWDKTPCGAG-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.35, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(N)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: PZLCJJYWLQBTCE-UBMAESPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 284.36, ALogP 1.07, HBA 4, HBD 2, PSA 58.72, QED 0.55
Compound (SMILES): c1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: JDMNBLHGHILQCV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CN2C[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: DSAACCSCPZOISO-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.48, ALogP 1.81, HBA 4, HBD 3, PSA 116.35, QED 0.33
Compound (SMILES): C[n+]1ccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)cc1
InChIKey: IRSGJYQJVWYIOI-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 464.57, ALogP 1.54, HBA 4, HBD 3, PSA 120.23, QED 0.28
Compound (SMILES): Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSCC(=O)O)c1O
InChIKey: VUUXIIIZODMBCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.33, ALogP 2.15, HBA 6, HBD 2, PSA 114.34, QED 0.77
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(C)(C)C)cc4)ccc3N2CCC1=O
InChIKey: LGVUDKNFOFWHMU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 389.5, ALogP 5.2, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)CC2CNc3cccc(c32)N1C
InChIKey: JWVXPOMGWPAEAJ-GAKQDWLJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Mus musculus
UniProt: P23298
Assay: Inhibition of [3H]- PDBu binding to peptide D of mouse skin Protein kinase C eta
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 303.41, ALogP 1.54, HBA 4, HBD 3, PSA 64.6, QED 0.78
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1N
InChIKey: KZSMXIPIEBXNOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 285.39, ALogP 2.42, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O
InChIKey: GVRAYSMKJYQJNC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 347.41, ALogP 4.21, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: GEOLEPILSGYBKH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
InChIKey: MXIHUIGGQHQAKV-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 25070 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.59, ALogP 2.01, HBA 6, HBD 4, PSA 137.65, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IMJZNHLPSZYZKP-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 528.65, ALogP 2.34, HBA 5, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)nc1
InChIKey: AOTADNCHLKUEAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.38, ALogP 4.11, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Nc1cccc2c1nc(N)c1nn(-c3ccc(O)cc3)c(=O)n12
InChIKey: HGPGWKPULHQQMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 308.3, ALogP 0.9, HBA 8, HBD 3, PSA 124.46, QED 0.45
Compound (SMILES): NS(=O)(=O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WZCAMZHHVVWHBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.22, ALogP -0.14, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)cc3)C2=O)c1
InChIKey: QDOKOMIPDDUZIT-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZAYWFUSENFQTME-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.37, ALogP 3.07, HBA 5, HBD 1, PSA 31.64, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JXJHGHFKBKHKHY-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 514.63, ALogP 2.3, HBA 5, HBD 4, PSA 124.76, QED 0.33
Compound (SMILES): c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
InChIKey: FHHCKYIBYRNHOZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: RNTPEWHLIMLKSF-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 23170 nM (pChEMBL 4.630000114440918)
Descriptors: MW 500.6, ALogP 2.62, HBA 5, HBD 4, PSA 124.76, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: KHEAOXMYFAQTDU-JTZFLWRISA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 922.05, ALogP -3.91, HBA 14, HBD 13, PSA 368.25, QED 0.04
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)o4)C3=O)cc2c1
InChIKey: OODSQNRIURIMMO-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 442.5, ALogP 1.8, HBA 6, HBD 3, PSA 138.72, QED 0.38
Compound (SMILES): O=C(O)CC(O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: DWDZPBYZECADBQ-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ACLY (unknown origin) assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.29, ALogP 4.56, HBA 3, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1
InChIKey: NMHRYPDIQPXOOQ-ZXRKZBAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 9880 nM (pChEMBL 5)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc12
InChIKey: ZLDSURZGXXZSFE-FMYROPPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: RJEBRRIKWARPIG-ZXRKZBAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
InChIKey: XLKHCIUFNPNLIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged CDK1/cyclin B (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.21, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): N=C(N)c1cccc(CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: SAVBBWVDUPDZIX-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 450.56, ALogP 2.98, HBA 4, HBD 3, PSA 116.35, QED 0.4
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: PHGLWACKDGVPPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.37, ALogP 4.09, HBA 4, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4coc(C(=N)N)c4)C3=O)cc2c1
InChIKey: NPVHSOLYCMHBCC-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 442.5, ALogP 1.8, HBA 6, HBD 3, PSA 138.72, QED 0.38
Compound (SMILES): Cc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: UTXPSGMYCUYMHQ-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 436.54, ALogP 2.51, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: SMGUXZWVZUOLCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: YQYYTNCSSDRJHZ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CN(O)C(=O)C1=Cc2ccccc2OC1
InChIKey: PSYOHPSVDYJWGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 205.21, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1C
InChIKey: BQXXDSCELHRCEA-YKSBVNFPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.97, ALogP 4.28, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: DYYWRJJFIZMWBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 292.3, ALogP 1.2, HBA 7, HBD 2, PSA 104.23, QED 0.51
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: BKODMNIABFWKMF-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: BZBZJCKGVWMYNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]CHA
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.28, ALogP 1.52, HBA 8, HBD 1, PSA 121.35, QED 0.44
Compound (SMILES): Sc1ccc(Cl)cc1
InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 144.63, ALogP 2.63, HBA 1, HBD 1, PSA 0, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1
InChIKey: PWEYXIBGVCKYDE-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 462.58, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: VYRQBJZRNPNASW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity which represents concentration giving half-maximal inhibition of [3H]spiperone (Dopamine receptor D2) binding to rat tissue homogenate
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: BARFMAOTOPEJFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 75, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIKey: ZIUZYSIAUTXUHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.4, ALogP 4.18, HBA 4, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCCC1Oc2ccc(Oc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: ARCXCEDIOSEFIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.41, ALogP 4.19, HBA 4, HBD 2, PSA 85.02, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1
InChIKey: SWWWRCZKSOYBSJ-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 157.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.64, ALogP 2.63, HBA 6, HBD 4, PSA 137.65, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1
InChIKey: UCJFKKFOEAOTGA-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 287.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.64, ALogP 2.63, HBA 6, HBD 4, PSA 137.65, QED 0.34
Compound (SMILES): COc1ccc(C(=O)O)cc1OC
InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 182.17, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Br)ccc2OC1
InChIKey: ATSJRCBQGLUOCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of LTB4 formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.12, ALogP 1.99, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: JZACFHMGKWLZCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O
InChIKey: MFLWROATQYHEKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 371.43, ALogP 3.29, HBA 4, HBD 2, PSA 84.86, QED 0.71