lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@H](n2c(=O)c(-c3cc[nH]n3)cc3c(C)nc(N)nc32)CC1
InChIKey: UDXSDTPXGCELRI-HAQNSBGRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 354.41, ALogP 2.2, HBA 7, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIKey: IRAITVAESBBILD-BEFAXECRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2ccc(F)cc2)c1
InChIKey: IFVHOVCZGYECQL-BEFAXECRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIKey: DBFTVRMJVISJEX-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.02, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-GOSISDBHSA-N
Target: Coagulation factor VIII (SINGLE PROTEIN), Homo sapiens
UniProt: P00451
Assay: Inhibition of human factor 8 binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1
InChIKey: SPSRJAZORUFUOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.5, ALogP 4.38, HBA 3, HBD 2, PSA 40.29, QED 0.67
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@@H]2CCCN2)cc1F
InChIKey: OKMBULRSJZKGQF-VXKWHMMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.98, ALogP 4.14, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@H]2CCCN2)cc1F
InChIKey: OKMBULRSJZKGQF-YADHBBJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.98, ALogP 4.14, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: HJUDFJRTVGXBRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: MTGVDZIMBQRGPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O
InChIKey: ZUNWVBNRQTWJFD-WQWSHVPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): CN(C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIKey: DBFTVRMJVISJEX-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.02, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: UUNNUENETDBNPB-HKBOAZHASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 414.5, ALogP 2.11, HBA 5, HBD 4, PSA 121.88, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: CIXFVWODUHVKQG-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.4, ALogP 0.54, HBA 5, HBD 4, PSA 121.88, QED 0.52
Compound (SMILES): CN1CCC(Oc2ccc3ncn(-c4cc(OCc5ccccc5C(F)(F)F)c(C(N)=O)s4)c3c2)CC1
InChIKey: FNHUNERGHGEZMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 530.57, ALogP 5.26, HBA 7, HBD 1, PSA 82.61, QED 0.35
Compound (SMILES): O=C(Nc1ccncn1)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: AHLQDZCJPCLDJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.39, ALogP 4.47, HBA 7, HBD 3, PSA 113.17, QED 0.41
Compound (SMILES): Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl
InChIKey: XNYZWJDKGDUFBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.75, ALogP 4.39, HBA 6, HBD 2, PSA 84.07, QED 0.58
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1
InChIKey: ZYTDQGRQFPNBGA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.43, ALogP 3.09, HBA 5, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: BKVYYPQMGSVOHB-LBPRGKRZSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 297.74, ALogP 1.93, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by IMAP assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O
InChIKey: UUECJWRVDTUDCB-ISLYRVAYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 335.39, ALogP 3.56, HBA 6, HBD 3, PSA 125.34, QED 0.45
Compound (SMILES): COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cc(C)n[nH]4)c4cccn4n3)CC2)c(F)c1
InChIKey: CFXACTJFCDMPJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 482.5, ALogP 2.68, HBA 8, HBD 2, PSA 103.68, QED 0.44
Compound (SMILES): NCCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: RTGDPYNAIULBPL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of JMJD2E (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 286.29, ALogP 0.53, HBA 5, HBD 3, PSA 118.2, QED 0.74
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CCNC2
InChIKey: BJOZEZZETKKCMQ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.96, ALogP 3.36, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: FAZBDRGXCKPVJU-MRXNPFEDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.43, ALogP 3.7, HBA 5, HBD 3, PSA 113.29, QED 0.2
Compound (SMILES): Cc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: XAVJTYOBWCSWFJ-SANMLTNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.99, ALogP 7.4, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: DGVNGMXASUNRAO-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 541.96, ALogP 7.23, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OZGKPOZAIWDSQB-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: MRVUTCGFXDGVGC-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.95, ALogP 7.37, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1ccccc1CC(C)(C)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: NWQXBEWHTDRJIP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin)
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(O)c1
InChIKey: DHTXBJQMDPODIB-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 165.15, ALogP 1.64, HBA 3, HBD 1, PSA 63.37, QED 0.53
Compound (SMILES): Cc1cc(Nc2nn(-c3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIKey: DSDIWWSXOOXFSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 317.35, ALogP 3.16, HBA 5, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1)NCc1ccccn1
InChIKey: PCKOOTOQVCFRHS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.62, ALogP 4.18, HBA 7, HBD 2, PSA 101.8, QED 0.34
Compound (SMILES): N#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: FEBJYEFFVIDUNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.36, ALogP 2.6, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: DMMFPXAFVNDPCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIKey: JYNDAPHZRSRSGI-KAHNYGAISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.71, ALogP 3.4, HBA 7, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: YSYXAGMNRKARQB-HJPURHCSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 563.48, ALogP 4.03, HBA 7, HBD 1, PSA 112.93, QED 0.25
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UAGAABCJKYADIR-HJPURHCSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 511.62, ALogP 3, HBA 8, HBD 1, PSA 129.73, QED 0.28
Compound (SMILES): CSc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIKey: UJBQBHAEDABZIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 316.41, ALogP 3.43, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YGBMCLDVRUGXOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): COCCCOc1ccnc(C[S@@+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-RUZDIDTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): O=C(O)CC[C@H](O)C(=O)O
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RPFFDFASGIBGIP-CVEARBPZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 262.31, ALogP 2.84, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
InChIKey: QRZYENXYGGOPSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 283.35, ALogP 1.4, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CC(C)c1noc(C2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIKey: WYQYSMZPAAVISB-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.45, ALogP 3.64, HBA 4, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-IBGZPJMESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 40 mins in presence of [gamma33P-ATP]
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): O=P(O)(O)Cc1ccccn1
InChIKey: WVWCWWLEFNGDBC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 173.11, ALogP 0.76, HBA 2, HBD 2, PSA 70.42, QED 0.65
Compound (SMILES): O=P(O)(O)Cc1ccc(-c2ccccc2)cn1
InChIKey: JTYLHYFDHHMHKD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 249.21, ALogP 2.43, HBA 2, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): O=P(O)(O)Cc1ccc2ccccc2n1
InChIKey: SZCYKKWPKXABPU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.17, ALogP 1.91, HBA 2, HBD 2, PSA 70.42, QED 0.76
Compound (SMILES): O=C(N1CCc2ccc(O)cc2C1)C(F)(F)F
InChIKey: OZASZYYBDFCSHO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 245.2, ALogP 1.84, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=S(=O)(N1CCc2cc(O)ccc2C1)C(F)(F)F
InChIKey: HADUTEDIBIZUBV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.25, ALogP 1.6, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: FASALJZFFLCNKM-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SWIVJTVGOIXUKC-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.6, ALogP 5.82, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NCAVVYYIUQIEED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YJQZNWPYLCNRLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(CN)cc3)nc3ccccc23)CC1
InChIKey: XMVDERVZJOZBTJ-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.66, ALogP 5.42, HBA 5, HBD 3, PSA 106.34, QED 0.4
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
InChIKey: JVYPSLPLMFVFFX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: KZHFSPGMRFCRCE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
InChIKey: RDXKSGCNYFTVRW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
InChIKey: NHAXZADCONDMKK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
InChIKey: ZMKGFXFDYMNDSP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: WZQDEYWNUPXXDO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.49, ALogP 3.41, HBA 5, HBD 3, PSA 103.84, QED 0.58
Compound (SMILES): O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIKey: IABLYMUVWHQTGC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.56, ALogP 3.31, HBA 7, HBD 0, PSA 78.6, QED 0.61
Compound (SMILES): Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: RPZBRGFNBNQSOP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 278.07 nM (pChEMBL 6.559999942779541)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: OEXHQOGQTVQTAT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: SNKFFCBZYFGCQN-VWUOOIFGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by Spectra Max Paradigm Microplate Reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 718.62, ALogP 3.33, HBA 14, HBD 9, PSA 278.04, QED 0.06
Compound (SMILES): C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
InChIKey: ZCGOMHNNNFPNMX-KYTRFIICSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.53, ALogP 4.89, HBA 3, HBD 1, PSA 64.33, QED 0.76
Compound (SMILES): C[C@H]1[C@H](c2ccccc2)OCCN1C
InChIKey: MFOCDFTXLCYLKU-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 191.27, ALogP 2.08, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](COC[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](COC[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O
InChIKey: DBGIGCPMDDYXHL-NZLSNVTPSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to HMGB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1564.38
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c1
InChIKey: FXAIVMYRMNONEG-UHFFFAOYSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1329.26
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: FFLAALLXNFGXRL-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): CSC1=NC(=Nc2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(Cl)cc1
InChIKey: VCVMLWDTGJJHIX-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 468.11, ALogP 8.2, HBA 3, HBD 0, PSA 27.96, QED 0.44
Compound (SMILES): N=C(N)NCc1cccc([123I])c1
InChIKey: PDWUPXJEEYOOTR-IUAIQHPESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 13384.1 nM (pChEMBL 4.869999885559082)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1
InChIKey: MPYDVHFOLNHJIM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 365.48, ALogP 1.92, HBA 6, HBD 1, PSA 93.36, QED 0.89
Compound (SMILES): COc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1
InChIKey: BOLYUNFIZORPFR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C
InChIKey: RRGOVOKPIJIFFY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 464.5, ALogP 4.16, HBA 6, HBD 2, PSA 114.71, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YQRVBHMYUSGXHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.81, ALogP 4.26, HBA 7, HBD 2, PSA 111.15, QED 0.39
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C
InChIKey: RRGOVOKPIJIFFY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 464.5, ALogP 4.16, HBA 6, HBD 2, PSA 114.71, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)c1
InChIKey: KYCCKYAFTIXCTC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12807 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.34, ALogP 4.51, HBA 6, HBD 0, PSA 67.13, QED 0.62
Compound (SMILES): COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(N)=S
InChIKey: HHYLDEGKQSHYNO-FRKPEAEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.79, ALogP 1.48, HBA 6, HBD 2, PSA 94.53, QED 0.38
Compound (SMILES): COc1ccc(CN(C)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(OC)c1OC
InChIKey: GPFGFIKEYASIFV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5420 nM (pChEMBL 5.265999794006348)
Descriptors: MW 487.51, ALogP 3.04, HBA 9, HBD 0, PSA 120.68, QED 0.28
Compound (SMILES): Oc1ccc(-c2cnc3ncnc(O)c3n2)cc1
InChIKey: HYSASFYDLUOAEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 240.22, ALogP 1.5, HBA 6, HBD 2, PSA 92.02, QED 0.67
Compound (SMILES): CCCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ZFHVIZXOYAXPOK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 269.73, ALogP 3.56, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1
InChIKey: UXHXXIVMSAAVIU-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.56, ALogP 3.81, HBA 5, HBD 0, PSA 55.2, QED 0.55
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC1
InChIKey: KYWTXVQRZCASBI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 527.47, ALogP 3.41, HBA 6, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)C(Cl)Cl)C(Cl)(Cl)Cl
InChIKey: NVXFVWXCRQGWNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.43, ALogP 3.87, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): COc1ccc(C)c(/N=c2\ssnc2Cl)c1
InChIKey: DHAQONAONMUQAV-BENRWUELSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.78, ALogP 3.41, HBA 5, HBD 0, PSA 34.48, QED 0.79
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: WTABKXFXTAEFTF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.44, ALogP 3.71, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: FMTGCFFEUXYVFL-JXMROGBWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.5, ALogP 2.32, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(C)cnn(-c3ccccc3)c2=O)cc1
InChIKey: OGZYAEDZXKLMGQ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.34, ALogP 3.34, HBA 5, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: RAKSDDMORMGWQQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.47, ALogP 4.2, HBA 8, HBD 0, PSA 83.04, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIKey: ASSVGHKXXQORBR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NC2CCCC2)c1
InChIKey: TVUAZFKFLYTZMI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.44, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)c(O)c1
InChIKey: AQSPRXUPUNFHEL-JLHYYAGUSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 296.33, ALogP 2.22, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): c1nc(NCC2CCCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: NWQZSQAVEPZDBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.42, ALogP 3.86, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1OC
InChIKey: LHOUJFCDUDGDQI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92455 nM (pChEMBL 4.033999919891357)
Descriptors: MW 360.41, ALogP 2.26, HBA 6, HBD 0, PSA 64.38, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cnccc2C(=O)O)cc1
InChIKey: DOLQEAANPDFGED-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.26, ALogP 2.04, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccc(OC)cc12
InChIKey: BNELERHTDAFBTA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 376.46, ALogP 3.77, HBA 6, HBD 0, PSA 69.67, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)c2ccccc21
InChIKey: SOXFTCCVYBFENS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 284.36, ALogP 4.61, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)O)nc2sc3c(c2c1=O)CCCC3
InChIKey: KADPKFUHPXTDRV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 3.81, HBA 6, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCNC2CCCCCC2)cc1
InChIKey: GXXPJAVLFRFYHJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 217.36, ALogP 3.54, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: KFZQOHUNLMXCHS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.79, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.86