lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(Cl)cc1N
InChIKey: BXIXXXYDDJVHDL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): COc1cc(CN2C(=O)/C(=N\O)c3ccccc32)cc(OC)c1
InChIKey: KCFKNXOWAGJBHI-VLGSPTGOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 312.33, ALogP 2.43, HBA 5, HBD 1, PSA 71.36, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1cccc(CN2C(=O)/C(=N\O)c3cc(C)ccc32)c1
InChIKey: AWQOWPRLCUMEQA-VLGSPTGOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.03, HBA 3, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): COc1cc(CN2C(=O)/C(=N\O)c3cc(F)ccc32)cc(OC)c1
InChIKey: NUWCSXYDHLRGEK-MNDPQUGUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.32, ALogP 2.57, HBA 5, HBD 1, PSA 71.36, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C1/C(=N\O)c2ccc([N+](=O)[O-])cc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: DTGUUCYKNFBOHV-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.3, ALogP 2.33, HBA 7, HBD 1, PSA 114.5, QED 0.5
Compound (SMILES): O=C1/C(=N\O)c2c(Br)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: QTELAWYFNQRZQY-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 407.2, ALogP 3.18, HBA 5, HBD 1, PSA 71.36, QED 0.61
Compound (SMILES): CC(C)(C)C(O)/C(=C/c1ccc(Cl)cc1Cl)n1cncn1
InChIKey: FBOUIAKEJMZPQG-MLPAPPSSSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.23, ALogP 3.99, HBA 4, HBD 1, PSA 50.94, QED 0.93
Compound (SMILES): CN1CCN(C(=O)c2cnccn2)C(C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1
InChIKey: HJVVPRFMGAXBBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.49, ALogP 0.64, HBA 8, HBD 3, PSA 144.41, QED 0.48
Compound (SMILES): CC(=O)N1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: OSTKSXZFVKVFBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.4, ALogP 1.62, HBA 5, HBD 3, PSA 115.39, QED 0.74
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCC(O)CC2)cc1Cl
InChIKey: YONUTDIKUWIJBU-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.05, ALogP 4.91, HBA 7, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCC(O)C2)cc1Cl
InChIKey: KSZQDCYDVPKHGA-LDCVWXEPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.02, ALogP 4.52, HBA 7, HBD 2, PSA 93.09, QED 0.39
Compound (SMILES): CC(C)CN1CCC(Oc2ccc3cc(C(=O)N4CCC(C)CC4)ccc3c2)CC1
InChIKey: QTTXAJZYVFABKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.59, ALogP 5.21, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O
InChIKey: MHFJMHMWBKXGQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.5, ALogP 5.27, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCS(=O)(=O)CC2)cc1Cl
InChIKey: WXFSRZIOBUJEBP-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.09, ALogP 4.19, HBA 8, HBD 1, PSA 107, QED 0.37
Compound (SMILES): C[C@H](Nc1cc(NCC2CCCO2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: FNRFOAUMMQZSTK-RBNURNQNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.88, ALogP 6.31, HBA 5, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): CCC(=O)ON1CCN(C(=O)CNC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: YRQZQDNLNUWZOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.45, ALogP 1.49, HBA 6, HBD 1, PSA 91.84, QED 0.8
Compound (SMILES): COC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: XCUPGEALSJOECC-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.48, ALogP 1.62, HBA 6, HBD 2, PSA 129.14, QED 0.65
Compound (SMILES): CN1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: DWCBYHSUKCYVPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.42, ALogP 1.88, HBA 5, HBD 3, PSA 98.32, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=C/c2cc(OC)ccc2OC)C1=O
InChIKey: IBIZPGLLDRPGMC-UKTHLTGXSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 317.34, ALogP 2.05, HBA 6, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCNCC3)n2)cc1
InChIKey: HUOIGBUQFVXFSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.43, ALogP 2.73, HBA 6, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)C4)ccc3c2)CC1
InChIKey: CGXLVQWDHQILQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 380.53, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2c1)N1CCC(CO)CC1
InChIKey: UATOEWNZSREDFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.56, ALogP 3.94, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C)cc1)C(=O)O
InChIKey: HPYUXOQIJPMIGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: KHAYMJOODMVXOY-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.56, ALogP 2.79, HBA 6, HBD 2, PSA 129.14, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCS(=O)(=O)CC2)C1
InChIKey: LLTORSDCOKMLEJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 539.62, ALogP 2.58, HBA 6, HBD 1, PSA 77.89, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N)nc(NC3CCCCC3)n2)cc1
InChIKey: XHFPTFARONXDBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 2.87, HBA 6, HBD 2, PSA 97.97, QED 0.88
Compound (SMILES): CCCCOc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: KBPIAEVSGWRJLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.38, ALogP 3.74, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCCC4C)ccc3c2)CC1
InChIKey: ULNNAHSDFBDKQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.53, ALogP 4.72, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCC(CO)CC4)ccc3c2)CC1
InChIKey: UODYOJDBMQMAHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 410.56, ALogP 3.94, HBA 4, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(OC)c2)cc1)C(=O)O
InChIKey: UKCHEONEJZMTLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1F)CC2
InChIKey: IBIKXOKLTWYROG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 260.27, ALogP 2.52, HBA 2, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: STCRMCUUEGOUJV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.73, ALogP 3.52, HBA 5, HBD 1, PSA 90.7, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KPUDIXQZXQOLQS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.15, ALogP 4.16, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCC(C(F)(F)F)CC2)C1
InChIKey: HQUPRNPGAJKMAH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 557.58, ALogP 5.13, HBA 4, HBD 1, PSA 43.75, QED 0.52
Compound (SMILES): CC(C)(C)Oc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: JMHYAXLRTPAZFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 374.38, ALogP 3.74, HBA 5, HBD 0, PSA 69.15, QED 0.82
Compound (SMILES): Cc1cccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)c1
InChIKey: PGNWEUVRLKVTHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 4357 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.4, ALogP 4.67, HBA 5, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2n1)N1CCC1
InChIKey: UKNFAYKMVKYMSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccccc1
InChIKey: NZQBWZFZGXAFDY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.47, ALogP 5.1, HBA 4, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccccc1F
InChIKey: JNQAFRASIYISAZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.46, ALogP 5.24, HBA 4, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): C[C@H](Nc1cc(C2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: ZXDHVYYVCZAXCP-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.9, ALogP 7.77, HBA 3, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: XFPTWGNXAIJJRN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.73, ALogP 3.82, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CO)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: UUVJAPHKXSSWSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.96, ALogP 5.43, HBA 4, HBD 3, PSA 69.53, QED 0.42
Compound (SMILES): CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCC[C@H]4C#N)ccc3c2)CC1
InChIKey: GCWDZMNFXTZUES-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.5, ALogP 3.61, HBA 5, HBD 0, PSA 69.46, QED 0.79
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(C#N)c1
InChIKey: RWWSRAQMABLNAU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.48, ALogP 4.97, HBA 5, HBD 1, PSA 94.9, QED 0.5
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2nc(-c3cccc(C(=O)O)c3)sc2c1
InChIKey: JXGDNEBQKXIDTJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.44, ALogP 8.33, HBA 6, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cc3)ccc2c1
InChIKey: RLFCFNBVHLVDEF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCCCCOc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: ILPCNNZPQBKNLT-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 502.88, ALogP 7.29, HBA 4, HBD 1, PSA 47.04, QED 0.28
Compound (SMILES): CCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: RZQFZIJFOYBYRS-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.88, ALogP 4.15, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC(=O)N(C(C)C)C1
InChIKey: JZLOVKHBMOYULJ-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.91, ALogP 4.54, HBA 3, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(SC)nc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: MDRRJZBAXQKICB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.97, ALogP 5.15, HBA 7, HBD 1, PSA 64.86, QED 0.23
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIKey: YWDWGAGLDDBIIQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.76, ALogP 3.88, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(CO)C1
InChIKey: HOTDCTULQONLKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.53, ALogP 3.87, HBA 4, HBD 2, PSA 60.74, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCCC3)n2)cc1
InChIKey: CXMNVVPEMHYESO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.45, ALogP 4.53, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccccc2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: XFBQXPPIRNKFRW-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.35, ALogP 3.2, HBA 6, HBD 3, PSA 91.57, QED 0.48
Compound (SMILES): CC[C@H](c1ccccc1)N(C)c1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: QFMNXNNWKBPHTO-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 407.47, ALogP 3.02, HBA 6, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2OC)c(=O)c1=O)c1ccccc1
InChIKey: GJIGGIYJCVHCJD-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 407.47, ALogP 3.3, HBA 6, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NC3CC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: BAQJILMZQRBQSL-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.45, ALogP 3.19, HBA 6, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): COc1ccc(C2=NOC(c3noc(-c4cccc(OC)c4OC)n3)C2)cc1F
InChIKey: JIMSLYLACPDQDA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.38, ALogP 3.77, HBA 8, HBD 0, PSA 88.2, QED 0.62
Compound (SMILES): Cc1nc(NC2CCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1
InChIKey: ZTRANJRNBOHRGU-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 513.91, ALogP 7.38, HBA 4, HBD 2, PSA 49.84, QED 0.33
Compound (SMILES): O=C(NCC1(O)CCCCC1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: SKMQRGIRPXXWFQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.56, ALogP 4.45, HBA 4, HBD 3, PSA 69.53, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: JRAIDSQDLQLLFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.61, ALogP 4.84, HBA 4, HBD 3, PSA 69.53, QED 0.53
Compound (SMILES): Cn1cccc1Cc1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: MNOONXYZUAAMRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.5, ALogP 4.28, HBA 5, HBD 0, PSA 64.85, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: RGXSMAYXKHOHSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 5263 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.52, ALogP 5.14, HBA 4, HBD 0, PSA 59.92, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2[C@H]2CCCN2C(C)=O)cc1
InChIKey: YKLHMCDLIZAOMC-XMMPIXPASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 490.59, ALogP 4.89, HBA 6, HBD 1, PSA 105.25, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12
InChIKey: ZLYVTQGSZRQZLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.33, ALogP 2.38, HBA 3, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Cc3cccc(C(=O)O)c3)c[nH]c2c1
InChIKey: PUMKNVRDHABPBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 535.43, ALogP 8.12, HBA 4, HBD 2, PSA 88.35, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: FLCYQOXMJYAMLK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 585.47, ALogP 7.24, HBA 7, HBD 1, PSA 111.63, QED 0.2
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: KGEKKGLPXDUQNQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.34, ALogP 2.71, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CN(C)Cc1ccc2c(c1)CNC(=O)c1cccn1-2
InChIKey: BJLWOLJWHSDWAY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 255.32, ALogP 1.78, HBA 3, HBD 1, PSA 37.27, QED 0.89
Compound (SMILES): CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEFAEFLFXOZVJY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.29, ALogP 3.42, HBA 3, HBD 0, PSA 47.34, QED 0.77
Compound (SMILES): CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: VOYVNQFXGDJQCI-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.77, ALogP 2.74, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc(C(F)(F)F)n1
InChIKey: XIPBROJWLODHKK-HRAATJIYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.87, ALogP 7.95, HBA 4, HBD 2, PSA 49.84, QED 0.25
Compound (SMILES): COCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OC(C)C)CC2)nc(-c2ccccc2)c1
InChIKey: NGYXNFDPXUTJPL-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 556.62, ALogP 2.43, HBA 8, HBD 2, PSA 147.6, QED 0.38
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: PDNVGDXATCGRSB-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.64, ALogP 2.82, HBA 8, HBD 2, PSA 147.6, QED 0.33
Compound (SMILES): CC(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: JHYBPHVVKVPUAR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.53, ALogP 4.04, HBA 5, HBD 2, PSA 67.12, QED 0.54
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccc(-c3ccccn3)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: QDJIUOZZAONOQM-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP 4.06, HBA 7, HBD 3, PSA 111.63, QED 0.26
Compound (SMILES): CC(C)OCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)c(F)c3)nc21
InChIKey: NKLMCIJPUJKABQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.52, ALogP 2.91, HBA 8, HBD 1, PSA 81.51, QED 0.51
Compound (SMILES): O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
InChIKey: BWHGMPCLAXAFFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 271.36, ALogP 2.2, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
InChIKey: CFSCMJAXYYFBFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 285.39, ALogP 2.59, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COCCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: FLZIWHXEHDCVMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.51, ALogP 3.77, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): NC(=O)c1sc(-c2cnc(N)s2)cc1OCc1ccccc1C(F)(F)F
InChIKey: YJIXSEDXRIXAFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.42, ALogP 4.15, HBA 6, HBD 2, PSA 91.23, QED 0.67
Compound (SMILES): NC(=O)c1sc(-c2cnc(Nc3ccccc3)s2)cc1OCc1ccccc1C(F)(F)F
InChIKey: UQTYFWCHJSMTHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.52, ALogP 6.31, HBA 6, HBD 2, PSA 77.24, QED 0.33
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: KSWQEVARQFALSR-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.29, ALogP 4.58, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN1CC[C@H](N(Cc2cccc(Cl)c2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MWKNUGHHPUTDRR-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.29, ALogP 4.58, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCNS(=O)(=O)c2cccc(C)c2)CC1
InChIKey: NAWQSVHSFGBZLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.56, ALogP 1.63, HBA 5, HBD 3, PSA 97.76, QED 0.35
Compound (SMILES): C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1Cl
InChIKey: TXLCIUHAUUABEX-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.89, ALogP 4.96, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): Clc1ccc(C[C@H](CNc2cc(N3CCCCC3)ncn2)c2cccc(Br)c2)cc1
InChIKey: LDDSIXGTEGQGRL-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 485.86, ALogP 6.32, HBA 4, HBD 1, PSA 41.05, QED 0.42
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(N2CCC(O)CC2)cc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCCC2CCCC2)CC1
InChIKey: KPFPHFVJOXSCGU-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 635.76, ALogP 3.53, HBA 8, HBD 3, PSA 152.61, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: TYSPZJVREGKCIO-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 620.75, ALogP 3.08, HBA 8, HBD 2, PSA 135.62, QED 0.41
Compound (SMILES): COCCS(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: QSXOIZNBRGLYPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.5, ALogP 1.92, HBA 5, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VGQBIBJVDNWZRI-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: YGXVKVIBKZJSOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.44, ALogP 2.87, HBA 7, HBD 5, PSA 145.19, QED 0.38
Compound (SMILES): CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UHMQYWPLWZKMOS-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): COc1ccc([C@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RMJYPZJDYDKLTB-PUFWETDBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GJFAJAHCWGSYHL-GYXROJBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.53, ALogP 3.47, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cnc(C6CC6)nc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: BDBXNJWHSFPFQG-GNZDRSMGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.6, ALogP 4.35, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)cc3)cn12
InChIKey: RDMFLPVCZMTDDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: MQFMYYCALRUDSV-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 304.46, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: MJXRIUSTMWJDCG-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.42, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: HHGPCRCYLMSQBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.86, ALogP 3.51, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): O=C(c1ccccc1C1CCCC1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: YFOORSARAMYVQM-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.48, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(Cl)cc1
InChIKey: LVPHHNAIQIAGFF-USOMCTOXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.19, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)F)cc1
InChIKey: ZSNMPXARMQLVQF-FGUUHEIUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.75, ALogP 5.97, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Br)cc1F)c1ccccc1
InChIKey: TXZZTTXGFQGOTL-UVTDQMKNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activation of human PDPK1 expressed in insect cell system assessed as substrate phosphorylation by fluorescence assay
Measurement: AC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.2, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: GLMKIAAMEYVAIS-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 286.42, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)OC)cc2)CC1
InChIKey: PHXOHFAKIXADEA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.5, ALogP 3.15, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CNC3CCCC3)c2C)cn1
InChIKey: MPEPRQJPUMZUCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.91, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(-c2ccccc2)c1
InChIKey: PREMKUSRXZDGHP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 288.35, ALogP 4.2, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(Oc2ccccc2)c1
InChIKey: SWPFVHZAKDKRJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 4.32, HBA 3, HBD 2, PSA 64.35, QED 0.74
Compound (SMILES): CCOc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: ZAQHFZCMMMYWLV-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 550.63, ALogP 5.45, HBA 6, HBD 3, PSA 134.94, QED 0.24
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1
InChIKey: SICDLTCNPWGIKJ-NRFANRHFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): CCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: XOXRXPXQHFMGSV-SECBINFHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.4, ALogP 2.04, HBA 5, HBD 3, PSA 62.39, QED 0.81