lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'-CGACGCGTGGTAGGCCTGT-Biotin3'/5'-Cy5-ATGTGGAAAATCTCTAGCAGT-3' annealed with 5'-Cy5-TGAGCTCGAGATTTTCCACAT-3' as donar/acceptor DNA substrate preincubated for 1 hr followed by DNA and LEDGF/p75 addition measured after 90 mins by HTRF assay in presence of 300 mM sucrose
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc2ncccc12
InChIKey: JGZSWLHKOMFYHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 253.24, ALogP 1.46, HBA 5, HBD 2, PSA 96.72, QED 0.86
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O
InChIKey: UESXELNYBIOROE-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.58, ALogP 3.64, HBA 5, HBD 4, PSA 153.11, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: QKPXPZYQPBWDHS-MCJAPYMPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.7, ALogP 3.37, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: JUJIMRZGUBTJRV-NASSWSRMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
InChIKey: HNXBUVYVPBCESY-WJNSRDFLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.65, ALogP 2.99, HBA 6, HBD 3, PSA 116.32, QED 0.51
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2cn3c(Cl)cnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BHSRVQWRAVCUOG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human aurora B
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 513.02, ALogP 3.68, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: NDQDTBCXPOIQGT-UHNJQBFTSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYM2
Assay: Inhibition of rat testis GST-tagged PARG catalytic activity after 30 mins using [32P]poly(ADP-ribose) by radioassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.34, ALogP -3.03, HBA 16, HBD 8, PSA 274.09, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OP(=O)(O)O[C@H]21
InChIKey: HJMBCNJTGVMDOA-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 409.19, ALogP -0.7, HBA 11, HBD 4, PSA 201.37, QED 0.46
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: WRFRQUOWNCJODU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 540.8, ALogP 7.74, HBA 4, HBD 0, PSA 39.68, QED 0.21
Compound (SMILES): COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC
InChIKey: CJLMANFTWLNAKC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: DQMKXCKXZQEVJU-VHLXNKDGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.55, ALogP 5, HBA 4, HBD 4, PSA 108.82, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSCc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: UWYQTICCMFSWOE-LSCFUAHRSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.5, ALogP 1.52, HBA 12, HBD 3, PSA 162.45, QED 0.21
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)cc2)c(Cl)c1
InChIKey: VKBBVOVNGWGZCA-HVIPQOSHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 620.62, ALogP 6.65, HBA 5, HBD 2, PSA 62.83, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XWYIBXKLXLXYMK-SZAHLOSFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 720.89, ALogP 4.73, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1
InChIKey: USDCNOQKDUFKRD-IKGGRYGDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 403.48, ALogP 0.67, HBA 6, HBD 4, PSA 125.79, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-LDLFXXLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MWYBBCLGEHZSCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): NC[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Cl)N1
InChIKey: DUMYZIXJYDQLTO-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 381.86, ALogP 1.49, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XPHOBMULWMGEBA-VZFHVOOUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 175.18, ALogP -2.67, HBA 5, HBD 5, PSA 106.94, QED 0.28
Compound (SMILES): CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: ZSLZBFCDCINBPY-ZSJPKINUSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Binding affinity to full length human N-terminal His-tagged/GST-tagged Naa50 expressed in Escherichia coli BL21(DE3) cells in by SPR analysis
Measurement: Kd = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 809.58, ALogP -1.32, HBA 19, HBD 9, PSA 363.63, QED 0.06
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: HFHDHCJBZVLPGP-RWMJIURBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 972.85, ALogP -13.05, HBA 30, HBD 18, PSA 474.9, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: GOZKRKUVKAXOEP-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.2, ALogP -0.72, HBA 10, HBD 5, PSA 212.37, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2CN)N1
InChIKey: HSZIDSCIKNQFGX-RYRKJORJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 403.52, ALogP 2.13, HBA 5, HBD 3, PSA 104.89, QED 0.67
Compound (SMILES): C[C@@H](N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SHZGCJCMOBCMKK-KGJVWPDLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 164.16, ALogP -2.19, HBA 5, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: YZMKNNITNHTADN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of wild-type human CHK1 (1 to 289 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by ATP addition and measured after 50 mins by caliper assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 406.44, ALogP 4.51, HBA 4, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: WSMBXSQDFPTODV-KVTDHHQDSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.12, ALogP -2.31, HBA 7, HBD 6, PSA 183.21, QED 0.29
Compound (SMILES): CC(=O)NCCc1c[nH]cn1
InChIKey: XJWPISBUKWZALE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 153.19, ALogP 0.09, HBA 2, HBD 2, PSA 57.78, QED 0.65
Compound (SMILES): O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cscn1
InChIKey: KFQMVMSMRNCTET-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 326.45, ALogP 0.38, HBA 6, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIKey: MKJAYSJDHSEFRI-PVFLNQBWSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Enzymatic Assay: All enzymatic assays are carried out in triplicate at 37° C. using a stopped assay procedure by measuring the amount of 4-nitrophenolate liberated as determined by absorption measurements at 400 nm. Reactions (50 μL) are initiated by the addition, via syringe, of enzyme (3 μL). Time-dependent assay of β-hexosaminidase has revealed that the enzyme is stable in the buffer over the period of the assay: 50 mM citrate, 100 mM NaCl, 0.1% BSA, pH 4.25. β-hexosaminidase is used at a concentration of 0.036 mg/mL with pNP-GlcNAc as a substrate at a concentration of 0.5 mM.
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.24, ALogP -1.98, HBA 6, HBD 3, PSA 85.52, QED 0.47
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18298
Assay: Inhibitory constant against rat kidney Methionine adenosyltransferase II
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.2, ALogP -2.06, HBA 13, HBD 8, PSA 281.93, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H]4N=C(N(C)C)O[C@H]4[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MDWNFWDBQGOKNZ-XYUDZHFQSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 622.63, ALogP -6.05, HBA 16, HBD 9, PSA 261.56, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CC(=O)C(=O)O)cc1
InChIKey: ZXBYWYQEQQBMBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of esterase activity of human thrombin assessed as decrease in p-nitrophenol production using Nalpha-Z-L-Lys-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.2, ALogP 0.17, HBA 3, HBD 3, PSA 104.24, QED 0.37
Compound (SMILES): N[C@H](CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UWTATZPHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): Clc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
InChIKey: FXFAGYZXIGMEEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.88, ALogP 4.02, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): CC(=O)SCC[N+](C)(C)C
InChIKey: GFFIJCYHQYHUHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 162.28, ALogP 0.97, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(Cl)=NO1
InChIKey: QAWIHIJWNYOLBE-OKKQSCSOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.57, ALogP -0.26, HBA 4, HBD 2, PSA 84.91, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
InChIKey: PDOQBOJDRPLBQU-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 348.77, ALogP 3.01, HBA 7, HBD 3, PSA 104.3, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: DTDZLJHKVNTQGZ-GOSISDBHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.88, ALogP 3.13, HBA 5, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: Ubiquitin-like protein NEDD8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15843
Assay: Inhibition of NEDD8 (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MHSVUSZEHNVFKW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.18, ALogP 3.06, HBA 7, HBD 1, PSA 142.04, QED 0.48
Compound (SMILES): Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIKey: XVURFLCQTYKQLW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-MRVPVSSYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MK2 (45 to 400 residues) (unknown origin) using fluorescein isothiocyanate-KKKALSRQLSVAA as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TYRGLVWXHJRKMT-QMMMGPOBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: NAAA Assay: Recombinant NAAA or native rat lung NAAA was incubated at 37 °C. for 30 min in 0.2 ml of sodium hydrogen phosphate buffer (50 mM, pH 5.0) containing 0.1% Triton X-100, 3 mM dithiothreitol (DTT) and 50 mM heptadecenoylethanolamide as substrate. The reaction was terminated by the addition of 0.2 ml cold methanol containing 1 mmol of heptadecanoic acid (HDA, NuChek Prep, Elysian, Minn.). Samples were analyzed by LC/MS (liquid chromatography/mass spectrometry). Heptadecanoic acid was eluted on an XDB Eclipse C18 column isocratically at 2.2 ml/min for 1 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% acetic acid and 5 mM ammonium acetate. The column temperature was 50 °C. ESI was in the negative mode, capillary voltage was 4 kV, and fragmentor voltage was 100 V. N2 was used as drying gas at a flow rate of 13 liters/min and a temperature of 350 °C. Nebulizer pressure was set at 60 psi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 1.39, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C1N=C(O)NC(=O)[C@@]1(c1ccccc1)N1CCC(CCO)CC1
InChIKey: IPBPOBHSNJFRFT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.37, ALogP 0.55, HBA 4, HBD 3, PSA 102.23, QED 0.7
Compound (SMILES): O=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIKey: FFYBYVPVYLMLAR-KBPBESRZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 8.995 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.36, ALogP 2.33, HBA 6, HBD 2, PSA 111.52, QED 0.75
Compound (SMILES): CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1
InChIKey: SILGEXOUELDSRZ-GMCHKSTQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 535.78, ALogP 6.32, HBA 3, HBD 3, PSA 88.53, QED 0.31
Compound (SMILES): O=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21
InChIKey: AKGLRHRNGGDMDM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 269.26, ALogP 2.58, HBA 3, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): N[C@H](C(=O)O)[C@H](O)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-LWMBPPNESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 149.1, ALogP -2.16, HBA 4, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): C=N[C@@H](CC)C(=O)N[C@H]1/C=C\CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DOJSRSYBMNHTER-ZBZWLZTJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of E3 ubiquitin-protein ligase XIAP (unknown origin)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.62, ALogP 3.57, HBA 4, HBD 2, PSA 90.87, QED 0.44
Compound (SMILES): CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: LTSUEVPGSXUJHT-OLZOCXBDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21 by spectrophotometry
Measurement: Ki = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 335.48, ALogP 1.87, HBA 6, HBD 3, PSA 91.06, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(O)ccc2cc1O
InChIKey: QMWOUSYSNFCKAZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia pseudotuberculosis serotype I (strain IP32953)
UniProt: P08538
Assay: Inhibition of Yersinia pseudotuberculosis YopH
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIKey: WHEOASILVTUPNR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.67, ALogP 5.59, HBA 6, HBD 1, PSA 72.16, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2
InChIKey: LZAXPYOBKSJSEX-GOSISDBHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.34, ALogP 2.86, HBA 4, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O
InChIKey: OBZSRKUYUGJGIM-JTQLQIEISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM-1 beta-lactamase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 251.05
Compound (SMILES): CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: QFGDRGRJMYSRIW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.4, ALogP 3.73, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: ILKDWZKZLIHMFM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: Inhibition of CDPK4 in Plasmodium falciparum 3D7 microgametes
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CCNCC1
InChIKey: MMRLNUFECMEMSQ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.48, ALogP 3.15, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): NC(N)=NCCC[C@H](N)B(O)O
InChIKey: ACTXPNAHMKBUTO-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin) assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.01
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n2cccc12
InChIKey: RNCKOJOKKQPZIB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 263.09, ALogP 2.54, HBA 2, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1
InChIKey: SDDLEVPIDBLVHC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 268.36, ALogP 4.35, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Br
InChIKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 80.91, ALogP 0.58, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: IEQQJQHHJMQETK-YPKPFQOOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged recombinant human CDK2/cyclin E expressed in insect SF-9 cells after 10 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.16, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3
InChIKey: JCDLLLXYAICSQV-INIZCTEOSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 314.38, ALogP 3.33, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(Br)s1
InChIKey: IGUZFFOBAZCVRK-VAOFZXAKSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.23, ALogP 0.67, HBA 7, HBD 3, PSA 104.55, QED 0.72
Compound (SMILES): C[N+](C)(C)CC=O
InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 102.16, ALogP -0.11, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: KBOGUFFJCBPJEH-SQGSUPJISA-N
Target: Bifunctional ligase/repressor BirA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06709
Assay: Enzyme Inhibition Assay: Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol. Chem (1999) 274(46) 32847-54. Briefly, the reaction mixture contained: 50 mM Tris HCl pH 8.0, 3 mM ATP, 4.5 uM biotin, 0.5 uM 3H-biotin, 5.5 mM MgCl2, 100 mM KCl, 0.1 mg/mL BSA and 10 uM biotin domain of S. aureus pyruvate carboxylase. The reaction was initiated by the addition of BPL to a final concentration of 4 nM. After 20 minutes at 37 C., 4 uL aliquots of the reaction were spotted onto Whatman paper pre-treated with biotin and trichloroacetic acid. The filters were washed twice with 10% v/v ice-cold trichloroacetic acid and once with ethanol before air-drying. Quantitation of protein-bound radiolabelled biotin was performed by liquid scintillation. One unit of enzyme activity was defined by the amount of BPL required to incorporate 1 nmol of biotin per minute. The IC50 value of each compound was determined.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 559.54, ALogP -0.11, HBA 13, HBD 6, PSA 216.2, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: BMZYTDRMCBZVNH-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of CPT1 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: IUBZDMWVMKIBIS-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.63, ALogP 3.8, HBA 3, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C
InChIKey: ZUGCRBMNFSAUOC-YRNVUSSQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human wildtype IDH1 extracted from Escherichia coli BL21 (DE3) cells using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): Nc1nc2ccc(NS(=O)(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: ILTMHHAQXFNQFZ-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.47, ALogP 0.35, HBA 8, HBD 6, PSA 221.64, QED 0.24
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)cc(OC)c1OC
InChIKey: FFHSQDAETWTILU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 assessed as inhibition of substrate phosphorylation
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.42, ALogP 2.05, HBA 8, HBD 2, PSA 120.03, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccccc1
InChIKey: CWXYHOHYCJXYFQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.2, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: SRLVNYDXMUGOFI-YWEYNIOJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 8199.5 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.23, ALogP 2.33, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIKey: ASEJDWRSZYAIOT-GJZGRUSLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 3.698 nM (pChEMBL 8.430000305175781)
Descriptors: MW 342.35, ALogP 2.6, HBA 4, HBD 2, PSA 93.06, QED 0.8
Compound (SMILES): NNCc1ccccc1
InChIKey: NHOWLEZFTHYCTP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 122.17, ALogP 0.65, HBA 2, HBD 2, PSA 38.05, QED 0.45
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cc(-c3ccccc3)ccc1O)C2=O
InChIKey: ROMNEYAQUBNRLR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 329.36, ALogP 4.17, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O
InChIKey: MVYDBJXCIFMINH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.27, ALogP 2.67, HBA 3, HBD 0, PSA 61.17, QED 0.74
Compound (SMILES): O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12
InChIKey: YDZNRNHKJQTGCG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Antagonist activity at WDR5 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.35, ALogP 5.06, HBA 2, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1
InChIKey: BGLLICFSSKPUMR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2-mediated mitomycin C metabolism using NADH as cosubstrate incubated for 5 mins prior to NADH addition measured after 30 mins by spectrophotometric analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.58, ALogP 3.46, HBA 8, HBD 3, PSA 139.22, QED 0.17
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: PKFDLKSEZWEFGL-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 690.42, ALogP -3.05, HBA 20, HBD 8, PSA 349.62, QED 0.1
Compound (SMILES): CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ZNOVTXRBGFNYRX-STQMWFEESA-N
Target: Solute carrier organic anion transporter family member 1A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70502
Assay: TP_TRANSPORTER: inhibition of MTX uptake in OAT-K1-expressing MDCK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.46, ALogP -0.26, HBA 9, HBD 7, PSA 202.77, QED 0.26
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHYOQNUELFTYRT-DPAQBDIFSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to full-length recombinant human CYP46A1 by spectral binding study
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.73, ALogP 7.22, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21
InChIKey: VROPGBJWKDHPPG-WQJYWUQFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.66, ALogP 2.8, HBA 6, HBD 3, PSA 121.96, QED 0.31
Compound (SMILES): c1ccc(Nc2c[nH]c3ncccc23)cc1
InChIKey: CQFGXDQUQWRXLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal his-tagged BRAF V600E mutant (448 to 723 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as phosphorylation of biotinylated-MEK by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 3.31, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): COc1cccc(Cc2c[nH]c3ncccc23)c1
InChIKey: GHQCCHWTDLTMJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr in presence of ATP based Z'-LYTE assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 238.29, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1Cl
InChIKey: ZEXYNHJGHHPEOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 360.25, ALogP 2.38, HBA 7, HBD 2, PSA 98.46, QED 0.76
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Br)cc1
InChIKey: GUHIASUSWSGRHY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.3, ALogP 4.56, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): NC(=O)c1nnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: OIVCIDIQAWPEAZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.9, ALogP 3.27, HBA 6, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: QTBPGDBHORPJSA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.91, ALogP 3.88, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): CCCCCCCCOCCOCCOCCOCCO
InChIKey: FEOZZFHAVXYAMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Binding affinity to human his-tagged 15-LOX-2 expressed in Rossetta 2 DE3 assessed as inhibition constant using arachidonic acid as substrate
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 306.44, ALogP 2.41, HBA 5, HBD 1, PSA 57.15, QED 0.39
Compound (SMILES): C[As](C)(=O)O
InChIKey: OGGXGZAMXPVRFZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 138
Compound (SMILES): CC(C)(O/N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(=O)O
InChIKey: ZECCQELUYUPTSB-UUASQNMZSA-N
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Binding affinity at Beta-lactamase SHV1 expressed in Escherichia coli DH10B cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.13
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1
InChIKey: ZLQBZYKAQQWOTK-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human recombinant histidine-tagged BCATc expressed in Escherichia coli BL21 (DE3) after 50 mins using [13C]-L-leucine as substrate by NMR spectroscopy analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.78, ALogP 3.73, HBA 4, HBD 2, PSA 88.41, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)SCCO1
InChIKey: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 235.31, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1
InChIKey: BBYRUZKRFAIQSR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 or human DLD1 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.42, ALogP 3.05, HBA 7, HBD 2, PSA 97.86, QED 0.54
Compound (SMILES): C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.33, ALogP -2.23, HBA 13, HBD 4, PSA 215.72, QED 0.2
Compound (SMILES): CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChIKey: ONJQDTZCDSESIW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 582.82, ALogP 4.05, HBA 10, HBD 1, PSA 103.3, QED 0.11
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: GHOGOLYMMHFNIT-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.49, ALogP 4, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
InChIKey: NSWAMPCUPHPTTC-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana acetohydroxyacid synthase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.83, ALogP 1.83, HBA 8, HBD 2, PSA 136.58, QED 0.54
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: QOECJCJVIMVJGX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 509.74, ALogP 5.84, HBA 7, HBD 1, PSA 62.75, QED 0.4