lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(c2ccc(OCc3ccccc3)cc2)CC1C(=O)NO
InChIKey: YTBMXCKHJWLOBO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.39, ALogP 2.59, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-n3cccn3)n2)CC1
InChIKey: QLEOUVARNDJFJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 367.42, ALogP 0.03, HBA 9, HBD 1, PSA 97, QED 0.68
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccnc3)ccnc2c1
InChIKey: WTCHDUNWZHYYBS-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIKey: MSPIKMKQZSFDCR-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.54, ALogP 4.74, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: MMPGFLZZIDSTQQ-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.53, ALogP 4.14, HBA 5, HBD 2, PSA 81.78, QED 0.5
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: RPNRNGVUQRVEHA-YTTGMZPUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 515.68, ALogP 7.46, HBA 3, HBD 2, PSA 63.32, QED 0.2
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: OJPIGYYTBXYYFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: ZMWXDKBXXDQKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.47, ALogP 4, HBA 5, HBD 1, PSA 55.09, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: AKWSLSBUPCXQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.3, ALogP 5.49, HBA 4, HBD 1, PSA 51.85, QED 0.43
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccc2ccccc12)C(=O)O
InChIKey: WUEMKWIMYPFRNV-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.54, ALogP 5.28, HBA 3, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccccc2)n1
InChIKey: CXCNTDBGIZFJEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.41, ALogP 2.79, HBA 5, HBD 1, PSA 55.09, QED 0.8
Compound (SMILES): O=C(O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: ROQWAQIFXDUUKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.3, ALogP 2.57, HBA 7, HBD 1, PSA 102.25, QED 0.72
Compound (SMILES): CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: OFDMGABOTUETMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.26, ALogP 4.1, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): O=C(O)C(O)C(O)c1nc2cc3ccccc3cc2[nH]1
InChIKey: QVMPBDPOWLEQFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 272.26, ALogP 1.19, HBA 4, HBD 4, PSA 106.44, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc1OCc1ccccc1Cl
InChIKey: JTKMSWOTCCSTGM-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.85, ALogP 3.25, HBA 7, HBD 1, PSA 105.59, QED 0.61
Compound (SMILES): CC1(C)C=CC2=C(O1)C(=O)c1c(O)cccc1C2=O
InChIKey: VDVJFNSKGHGQBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 256.26, ALogP 2.39, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]2O[C@@H]21
InChIKey: STGAGSZHQWTSQD-KBPBESRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.26, ALogP 1.9, HBA 4, HBD 0, PSA 55.9, QED 0.67
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)N(C)Cc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: HHOVOSIJHJQMCK-YZNIXAGQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.58, ALogP 4.54, HBA 5, HBD 2, PSA 91.76, QED 0.28
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)Nc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: CXYDXYHMTVHGIL-CUBQBAPOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.53, ALogP 4.52, HBA 5, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-c3ccccn3)nc(-c3cccs3)n2)CC1
InChIKey: QFYGWYSCRHAECE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.5, ALogP 2.45, HBA 7, HBD 1, PSA 74.25, QED 0.72
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C=O)cc2C)c1C
InChIKey: HMAJCKVSHDTRKG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.45, ALogP 5.49, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIKey: DKFRNJGEESDBNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.85, ALogP 5.81, HBA 4, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)o1
InChIKey: RSXYRGSDOLORMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 398.49, ALogP 2.35, HBA 8, HBD 1, PSA 87.39, QED 0.71
Compound (SMILES): CNc1nccc(Oc2ccc3c(C(=O)Nc4ccc(Cl)cc4)cccc3c2)n1
InChIKey: UKFXPJQEYJBYQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.86, ALogP 5.37, HBA 5, HBD 2, PSA 76.14, QED 0.47
Compound (SMILES): CNc1cc(Oc2ccc3c(C(=O)Nc4ccc(Cl)cc4)cccc3c2)ncn1
InChIKey: AQVFWRSBDBVMFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.86, ALogP 5.37, HBA 5, HBD 2, PSA 76.14, QED 0.47
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2[C@H](C[C@@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3
InChIKey: JVHNBFFHWQQPLL-WOXROFTLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 2.19, HBA 5, HBD 3, PSA 95.02, QED 0.73
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C(=O)O
InChIKey: AOGPWKNXGPIRNB-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.48, ALogP 3.83, HBA 4, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: IJBXDCHWDJGFKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.39, ALogP 2.23, HBA 6, HBD 1, PSA 64.32, QED 0.75
Compound (SMILES): N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: ZXVRNLZMMUBFSR-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.41, ALogP 3.41, HBA 3, HBD 2, PSA 72.55, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/CNC(=O)CN2C(=O)C(COC(=O)Nc3ccc(Cl)cc3C(F)(F)F)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: HRNWFMOUQSMTQH-FBCYGCLPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 755.17, ALogP 6.27, HBA 8, HBD 2, PSA 143.47, QED 0.18
Compound (SMILES): CC(C)[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: GKPAWDQEYZGYEO-IBGZPJMESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.86, ALogP 4.27, HBA 4, HBD 2, PSA 79.53, QED 0.63
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-IBGZPJMESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc1n(CCCCO)c(-c3ccccc3)cn21
InChIKey: JOEYVYNGBCYTGH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by Panvera FRET-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.38, ALogP 1.12, HBA 7, HBD 2, PSA 97.32, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)C1=C(C=CC(C)(C)O1)C2=O
InChIKey: KQTMGUXETRTTJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 270.28, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)N(C)C)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: NBJXSJRESIAPEZ-RDPSFJRHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.48, ALogP 2.97, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccccc2OC)c1
InChIKey: VXYWLCBZOSWOAJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): Cc1c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c(O)c2ccccc2c1O
InChIKey: AELCICNFWFTRPE-KBPBESRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.51, ALogP 0.53, HBA 8, HBD 7, PSA 199.28, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4c(Cl)cccc4Cl)cn3)cc2)CC1
InChIKey: ZSAUJCJWNBHXLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.37, ALogP 4.53, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): c1nc2cnc(NC3CCCCC3)nc2[nH]1
InChIKey: KPRDQXYAVDJJOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 217.28, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.81
Compound (SMILES): CCCCCSc1ncnc2[nH]cnc12
InChIKey: UDXMVJZRHSMPEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 222.32, ALogP 2.64, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(OC(C)C)cc2C)c1C
InChIKey: DJOXVWGBBGPQEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.52, ALogP 6.46, HBA 4, HBD 0, PSA 40.58, QED 0.53
Compound (SMILES): CCCCCCCCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: QOVZQINZWUSANF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in insect Hi5 cells
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 309.45, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ccncn3)ccc12
InChIKey: RZVJCQVUPKZPSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.82, ALogP 5.33, HBA 4, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): C=C(C[n+]1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIKey: SOPBNPIYWIICMG-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.47, ALogP 6.02, HBA 0, HBD 0, PSA 3.88, QED 0.39
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(CO)cc1)C(=O)O
InChIKey: NYCFZGXVZKOYSP-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.51, ALogP 3.62, HBA 4, HBD 3, PSA 83.55, QED 0.51
Compound (SMILES): O=C(O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: QOBLMSXUHNMBDB-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.28, ALogP 2.92, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCS(=O)(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: RWJURPDGOXKMRL-XEKMFBJFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 677.1, ALogP 5.22, HBA 7, HBD 2, PSA 134.24, QED 0.3
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)NC/C=C/S(=O)(=O)c1ccccc1
InChIKey: RNHSSDNFJFFHOV-CVBWCKDCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 725.15, ALogP 6.26, HBA 7, HBD 2, PSA 134.24, QED 0.2
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XZOWICPSVWHCTC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.47, ALogP 4.67, HBA 2, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
InChIKey: NNCDBLPXXVWRGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 331.73, ALogP 3.61, HBA 2, HBD 2, PSA 70.16, QED 0.77
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIKey: AJLTWCLIFVXAEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Oc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: HGRCTDVEDIQMPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.21, ALogP 1.73, HBA 4, HBD 2, PSA 74.69, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: DTOLBYZPXCACLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): COc1ccccc1COc1ccccc1CCc1ccccc1
InChIKey: SKTXTIZJQIYZSP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.42, ALogP 5.06, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): CC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: XSYMYTAWKURPCI-CJNGLKHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.33, ALogP 0.63, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): CNC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO
InChIKey: AHGWEVJBCPZWCU-CVDCTZTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 405.45, ALogP 2.63, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-n3nccc3C)n2)o1
InChIKey: SHZQNWHJWFFGPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 1.73, HBA 8, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: AERKVHQMODYBFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-n3cccn3)n2)o1
InChIKey: RSJQVIXBHCEQHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 381.44, ALogP 1.42, HBA 8, HBD 1, PSA 92.32, QED 0.71
Compound (SMILES): CCOc1cc(C)c(Oc2nc(C)cc(OC(CC)CC)c2C)c(C)c1
InChIKey: PJAWVEOFVIREOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.49, ALogP 6.07, HBA 4, HBD 0, PSA 40.58, QED 0.57
Compound (SMILES): CNc1cc(Oc2ccc3c(C(=O)Nc4ccc(Cl)cc4)cccc3c2)ccn1
InChIKey: SXZVWFITJZXSHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.87, ALogP 5.97, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ccncc3)ccc12
InChIKey: QJPWZEVJMJTSRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.83, ALogP 5.93, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): COc1cccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)c1
InChIKey: MSEAFZSETBWEAL-KEBDBYFISA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition Assay: The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput screen by choosing a specific timepoint to monitor. The screen utilizes a molecular beacon with a tetrahydrofuran (THF) abasic site within the stem region of a DNA hairpin that has a fluorophore on the 5′-terminus and a quencher on the 3′-terminus (FIG. 2a ). Compounds that had good inhibitory activity in this screen were then retested using a gel based assay to directly measure DNA excision as a function of inhibitor concentration. An example of the molecular beacon screen and the excision assay are shown in FIGS. 2b,c and 2d , respectively.Evidence that Inhibitor Binds Directly to APE1 Evidence that the inhibitors directly bound to APE1 was established using isothermal titration calorimetry (ITC). This method provides thermodynamic information on the binding affinity, stoichiometry and the thermodynamic parameters, i.e., ΔG, ΔH and TΔS. In addition to the studies on the binding of the inhibitor to APE1, it was also confirmed that the inhibitor did not block enzymatic activity by binding to the DNA.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.36, ALogP 3.73, HBA 6, HBD 1, PSA 64.97, QED 0.58
Compound (SMILES): C=C(C[n+]1ccc(-c2ccc(O)cc2)cc1)c1ccc(Br)cc1.[Br-]
InChIKey: IGHXCHHDOYUBLS-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.27, ALogP 4.82, HBA 1, HBD 1, PSA 24.11, QED 0.66
Compound (SMILES): C=C(CN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: YBBHWMAHADCCMK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.4, ALogP 3.52, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C=C(C[n+]1ccc(-c2ccc(OC)cc2)cc1)c1ccccc1.[Br-]
InChIKey: BKSPBVQEFUCHOT-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.4, ALogP 4.36, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): C=C(C[n+]1ccc(-c2cccc(O)c2)cc1)c1ccc(I)cc1.[Br-]
InChIKey: STFUBMUCFNDYQP-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.27, ALogP 4.66, HBA 1, HBD 1, PSA 24.11, QED 0.49
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: FZQBRCQBOFAGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.42, ALogP 3.38, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: ZPXQDWLBSHVOEI-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.51, ALogP 4.43, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: LUIAQRSHMYHZAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.39, ALogP 5.96, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)C1CCCCC1)C(=O)O
InChIKey: AKLAXSZOQYHFCN-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.53, ALogP 4.66, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1
InChIKey: AFELDORIFDMULD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N)n2)c2c(O)ccnc21
InChIKey: PYDJIICXCHAWOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.25, ALogP 1.32, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1
InChIKey: DTBMYSHZPNXMDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCC3CCCCC3)cc2)C[C@@H]1C(=O)NO
InChIKey: RERHTZYXQZCDQP-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 361.44, ALogP 2.87, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CC#CCOc1ccc(C[C@]2(C(=O)OC)C[C@@H]2C(=O)NO)cc1
InChIKey: MDMNUXMCDVYFIQ-PBHICJAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.34, ALogP 1.32, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): COCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: NFOHQNIARGGZFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 1.63, HBA 6, HBD 2, PSA 98.94, QED 0.69
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(Oc3ccccc3)cc2)C[C@@H]1C(=O)NO
InChIKey: YGEGTSIAKVGXAQ-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccncc2)c1
InChIKey: KTLXHJOVDOVZBD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.4, ALogP 4.45, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)NC(C)C)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: CWUUNJTYLPBTOO-OFVILXPXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.51, ALogP 3.41, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: BWKXZXMVXPXYDF-KBPBESRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.5, ALogP -0.05, HBA 8, HBD 5, PSA 192.96, QED 0.29
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO
InChIKey: HIDYNFFNKYESOB-RDPSFJRHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.47, ALogP 3.45, HBA 6, HBD 2, PSA 97.75, QED 0.35
Compound (SMILES): CC(Sc1ncnc2[nH]cnc12)c1ccccc1Cl
InChIKey: GSZRSLVADRWWAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.78, ALogP 3.86, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(OC)cc2C)c1C
InChIKey: UPRIRBSLPMEJHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 343.47, ALogP 5.68, HBA 4, HBD 0, PSA 40.58, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ORWVKNRINMANEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 615.64, ALogP 5.36, HBA 9, HBD 3, PSA 120.95, QED 0.24
Compound (SMILES): CC1CC(Nc2ncnc3[nH]cnc23)CC(C)(C)C1
InChIKey: JLSWIJNKFKOJIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 259.36, ALogP 2.98, HBA 4, HBD 2, PSA 66.49, QED 0.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(C(=O)Nc4ccc(Cl)cc4)cccc3c2)ccn1
InChIKey: VGVTZKAMZZDXCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.88, ALogP 5.29, HBA 4, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): C=C(C[n+]1ccc(C2CCCCC2)cc1)c1ccccc1.[Br-]
InChIKey: NWGJVVSWVKFALW-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 278.42, ALogP 4.74, HBA 0, HBD 0, PSA 3.88, QED 0.71
Compound (SMILES): C=C(CN1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: DDAOKBZOXZINFF-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 277.41, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1.[Cl-]
InChIKey: PSURGBCGOURFEA-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 273.36, ALogP 3.75, HBA 1, HBD 0, PSA 16.77, QED 0.66
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1)C(=O)O
InChIKey: CZMPYTSSFVPFPE-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.38, ALogP 4.89, HBA 3, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): C[N+]1=CC=C(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UBXLPXKVQXPGCD-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 172.25, ALogP 2.19, HBA 0, HBD 0, PSA 3.01, QED 0.57
Compound (SMILES): C=C(C[n+]1ccc(-c2ccccc2)cc1)c1ccccc1.[Br-]
InChIKey: QXJHHAOCLFMCLN-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 272.37, ALogP 4.35, HBA 0, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
InChIKey: BSTXYLCINUXYQF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.93, ALogP 4.78, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): CC(C)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)C(=O)O
InChIKey: XSOLHQWRHYIXOC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.54, ALogP 4.9, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DWKKEEUOEFWKLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DYPCUHGWIDYYDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.38, ALogP 5.03, HBA 5, HBD 1, PSA 55.09, QED 0.61
Compound (SMILES): CCC(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: FQQGOQUGLYTNND-INIZCTEOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.44, ALogP 3.49, HBA 3, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CCCCC(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: OVYHEQOJVOYIGX-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 343.49, ALogP 4.27, HBA 3, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): CC(C)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: YJEZILVMRUAWJY-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.47, ALogP 3.73, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIKey: JIKPDMWMLNNJQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.43, ALogP 3.62, HBA 8, HBD 1, PSA 94.04, QED 0.53
Compound (SMILES): CC(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: SXFQMUKBDQWLIZ-HNNXBMFYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.41, ALogP 3.1, HBA 3, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: YRURITXEWXPMAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)cc1
InChIKey: PYDRCMJVYYEFPU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: CJJMNECGBUPMAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.28, ALogP 2, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): c1ccc(CCc2ccccc2OCc2ccncc2)cc1
InChIKey: ZERZNONQTWORKG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 289.38, ALogP 4.45, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCCc3ccc4ccccc4c3)cc2)C[C@@H]1C(=O)NO
InChIKey: IXTZZWZMRYIHAU-RDGATRHJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.69, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO
InChIKey: AFYFMFHIBYHSQH-UZLBHIALSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.83, ALogP 3.15, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCCc3cccc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: KVMLUEIAXXNHKM-RDGATRHJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.69, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCC3CCCCC3)c2)C[C@H]1C(=O)NO
InChIKey: GZQFXDXWCHYZMR-LPHOPBHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.41, ALogP 2.58, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type human alpha-synuclein fibrillization expressed in Escherichia coli BL21(DE3)pLysS by thioflavin-T based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NYOXUHUPXGFHIB-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Gli-Luc Assay: Compounds may be tested in the "Gli-Luc" assay below, using the cell line 10T(s12), wherein the cells contain a Hedgehog-responsive reporter construct utilizing Luciferase as the reporter gene. In this way, Hedgehog pathway signaling activity can be measured via the Gli-Luc response.10t1/2(s12) cells are plated in a 96-well micro-titer plate (MTP) at 20,000 cells/well in full medium [DMEM with 10% FBS]. Then plates are placed in the incubator for incubation overnight (O/N), at 37° C. and 5% CO2. After 24 h, the medium is replaced with Luciferase-assay medium (DMEM with 0.5% FBS). Compounds are thawed and diluted in assay medium at 3:1000 (about 300-fold) resulting in a starting concentration of about 30 uM.Subsequently, 150 ul of each 30 uM sample is added to the first wells (in triplicate). The MTP samples are then diluted at 3-fold dilutions to a total of seven wells, ultimately resulting in a regiment of seven dilutions in triplicate, for each compound.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.84, ALogP 5.52, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): c1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: MEOMXKNIFWDDGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 205.22, ALogP 0.19, HBA 5, HBD 1, PSA 66.93, QED 0.72