lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2O)n1
InChIKey: NSIIPDAWTHMANK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.19, ALogP 3.71, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: SXDDAGOBGOKPJZ-KRQKQKCMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1006.14
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncn(COCC)c3n2)cc1
InChIKey: SEWNHQBYVKTFEH-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 438.53, ALogP 3.46, HBA 7, HBD 2, PSA 93.54, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1N1CCNCC1)C2=O
InChIKey: OESYHAALOVZISZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to fluorescently labeled STAT3 (unknown origin) by MST-analysis
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.47, ALogP 1.12, HBA 7, HBD 3, PSA 121.6, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)cc1
InChIKey: QHILQRSCMVFBRF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 466.87, ALogP 6.13, HBA 4, HBD 1, PSA 79.19, QED 0.49
Compound (SMILES): CCN(CC)C1CCN(C(=O)c2cc(OCc3cc(C)no3)n(-c3ccc(C#N)cc3)n2)C1
InChIKey: FBGHDODRGPILMW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.53, ALogP 3.18, HBA 8, HBD 0, PSA 100.42, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)[nH]c12
InChIKey: AQEDGKFVSWOMSY-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.42, ALogP 3.1, HBA 3, HBD 4, PSA 82.94, QED 0.59
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: XVGBJCXVGIIRJO-SILNSSARSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.3, ALogP 2.1, HBA 4, HBD 1, PSA 92.83, QED 0.82
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCc1c(C)cccc1C
InChIKey: IYOFVSUBBMQUQM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.36, ALogP 3.82, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21
InChIKey: RQMAHFJBTNTDNN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.69, ALogP 2.26, HBA 5, HBD 1, PSA 81.67, QED 0.92
Compound (SMILES): O=c1cc(CSc2nnc(-c3cccc(Cl)c3)n2NCc2ccccc2O)occ1O
InChIKey: FCKWWZJVWINMFC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.91, ALogP 4, HBA 9, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): CCCN1CCC(N(Cc2ccco2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: BFGIYZZPFRGARH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.45, ALogP 5.21, HBA 3, HBD 1, PSA 48.72, QED 0.71
Compound (SMILES): c1ccc(CNc2c(-c3cccs3)nc3ccccn23)cc1
InChIKey: NJAVVNOILNLFJD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.41, ALogP 4.67, HBA 4, HBD 1, PSA 29.33, QED 0.59
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCCC1)c1nnnn1-c1cccc(OCc2ccccc2)c1
InChIKey: JVQTWBSTLSHXAS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 557.05, ALogP 6.09, HBA 7, HBD 3, PSA 117.95, QED 0.2
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ncsc3c2)CC1
InChIKey: WVOMQRZSSYGPHD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.63, ALogP 5.98, HBA 4, HBD 1, PSA 48.47, QED 0.5
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(C(F)(F)F)ccc3Cl)ccc2-c2nc(-c3c(Cl)cncc3Cl)[nH]c21
InChIKey: XEOXRXXKYLNMCX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 33.06 nM (pChEMBL 7.480000019073486)
Descriptors: MW 548.78, ALogP 8.15, HBA 3, HBD 1, PSA 50.8, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: HRPIFMFUVQUNRV-IMDCKVJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.13, ALogP 5.62, HBA 5, HBD 4, PSA 125.4, QED 0.13
Compound (SMILES): C[C@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H](OC(N)=O)CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@H]12
InChIKey: OCVJIWVLYSINCQ-SHPYZEAUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.56, ALogP 5.37, HBA 5, HBD 1, PSA 91.51, QED 0.6
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCN(O)C2)cc1F
InChIKey: FZDOVQNLWUMDQE-SNVBAGLBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.92, ALogP 3.25, HBA 7, HBD 3, PSA 94.56, QED 0.66
Compound (SMILES): CCCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(=O)OC)nc2c1
InChIKey: HZVOIFKSZKHVFP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.47, ALogP 3.87, HBA 6, HBD 2, PSA 93.31, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O
InChIKey: PXLVYLVZICPHKW-WIRORWGXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 342.44, ALogP 5.1, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VZYVQNRLEZKUFV-WZYRFBKWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1020.25
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccc(OC)cc4)c(F)cc3F)cc1CC2
InChIKey: OVEMEAWWZREREG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 541.55, ALogP 5.66, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(=O)c3cc(N)ccc3[nH]2)cc1
InChIKey: ZOLXRKXQLIPXJO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): CCCCOc1ccc(CCCCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1
InChIKey: YVMJJSVMOXPMCD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.5, ALogP 4.26, HBA 4, HBD 3, PSA 87.66, QED 0.28
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: CEYPNEJNCVBNLW-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccccc3)cn1)CCC2
InChIKey: KQUXGSKPQHHTHK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.42, ALogP 2.04, HBA 5, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC4CC(=O)N(c5ccc(F)cc5)C4)no3)nc2n(CCC)c1=O
InChIKey: ZZHQUFOZJXOJJC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.53, ALogP 2.93, HBA 9, HBD 1, PSA 128.25, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: MPRWVAOYVLIFKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.52, ALogP 6.15, HBA 4, HBD 1, PSA 58.41, QED 0.27
Compound (SMILES): COC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: SOHRJERCVHLDPL-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.53, ALogP 3.23, HBA 8, HBD 0, PSA 90.21, QED 0.57
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: QTZWCECBLKRZBR-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 634.57, ALogP 4.06, HBA 9, HBD 1, PSA 112.6, QED 0.41
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1F
InChIKey: XGWSJAOZVSSKNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 477.52, ALogP 4.52, HBA 5, HBD 2, PSA 73.49, QED 0.44
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NC3CCOCC3)c2)o1
InChIKey: ZFJNLVFSIBBYMI-JCMHNJIXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.97, ALogP 5.01, HBA 6, HBD 2, PSA 121.44, QED 0.43
Compound (SMILES): CN(C)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: XCKIDSUTCRNCLN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.42, ALogP 4.5, HBA 5, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(F)cc4)c3)nc2n(CC)c1=O
InChIKey: IHWWVEAOXCDTMG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 420.45, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.5
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCCn1cccn1)CC(=O)N2
InChIKey: QHCJDKPMESIRBV-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.38, ALogP 1.14, HBA 9, HBD 2, PSA 128.43, QED 0.53
Compound (SMILES): COc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
InChIKey: ZNPPSNWPCNBCFU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 562.72, ALogP 6.04, HBA 8, HBD 2, PSA 84.43, QED 0.19
Compound (SMILES): Cc1cc(COc2cc(OS(=O)(=O)[O-])cc3oc(-c4ccc(OS(=O)(=O)[O-])cc4)cc(=O)c23)c(C)cc1COc1cc(OS(=O)(=O)[O-])cc2oc(-c3ccc(OS(=O)(=O)[O-])cc3)cc(=O)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: QMSMQZNWPOGVKQ-UHFFFAOYSA-J
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 990.93, ALogP 5.73, HBA 18, HBD 4, PSA 333.28, QED 0.08
Compound (SMILES): O=C(O)c1ccnc2cc([C@@H](OCCN3CCCCC3)c3ccccc3Cl)[nH]c12
InChIKey: AWPYWZMMJZGPOX-NRFANRHFSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.91, ALogP 4.51, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCN(CCO)CCO
InChIKey: OJXGDCVVEXNSPG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 368.48, ALogP 2.45, HBA 5, HBD 2, PSA 65.7, QED 0.6
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cn2)n1
InChIKey: ZYKKWUHUHNTMCV-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 0, PSA 97.9, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: ODEJYCYRHNKSKI-MDEQTWOKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 612.68, ALogP -0.72, HBA 11, HBD 7, PSA 210.93, QED 0.13
Compound (SMILES): O=C1CCc2cc3cc(c2N1CC1CC(F)(F)C1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: FCTYRSMTSONLAX-AJLPNKGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 601.05, ALogP 4.36, HBA 9, HBD 2, PSA 104.46, QED 0.43
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCCc3ccccc3)C[C@H]12
InChIKey: OXVZGJIJDLNINF-JIGPFOKVSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 564.07, ALogP 3.44, HBA 10, HBD 3, PSA 122.39, QED 0.18
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)cc1
InChIKey: LBGDYNOYUVKANA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 627.5, ALogP 7.91, HBA 5, HBD 2, PSA 89.01, QED 0.17
Compound (SMILES): O=C(c1coc(-c2ccccc2)n1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: RMKTZIBVCVPSMA-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): O=Cc1cc(F)ccc1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1
InChIKey: LKRXYXHHDVVQJV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.42, ALogP 3.63, HBA 7, HBD 0, PSA 91.15, QED 0.37
Compound (SMILES): CCCOc1cc(Cl)c2c(c1)B(O)OC2CN.Cl
InChIKey: BWBVTPRZIYALPA-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.51
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CC1
InChIKey: RHDYFCCHGGZAHS-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 553.33, ALogP 3.99, HBA 7, HBD 2, PSA 121.93, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)o2)c1
InChIKey: SVKLMBZNMVZHTI-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.43, ALogP 3.67, HBA 6, HBD 2, PSA 92.94, QED 0.5
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C#N)nc4)cc23)CC[C@]1(C)N
InChIKey: XVDQGBYBUPDCBE-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.49, ALogP 2.68, HBA 7, HBD 3, PSA 135.12, QED 0.61
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)s1
InChIKey: XPWJOKLEKNEYIH-TXAJWUPVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 567.67, ALogP 2.15, HBA 12, HBD 6, PSA 180.67, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: FDAGDZVCWKCEEX-FLPLPDKSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.7, ALogP 5.23, HBA 4, HBD 4, PSA 135.51, QED 0.14
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C(=O)O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: YFLXPHQLLOYFCP-MKMLRUMESA-J
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in baculovirus infected Sf9 insect cells using (MCA)-EDEDED-(K-epsilon-dnp) as substrate by fluorescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.44, ALogP 2.37, HBA 13, HBD 6, PSA 313.78, QED 0.07
Compound (SMILES): O=C(NCCNc1ccc(-n2cccn2)nn1)c1ccccc1Cl
InChIKey: QEBYWHHBKWQFFP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.79, ALogP 2.16, HBA 6, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2[nH]1
InChIKey: RPMGXDCRCWWCRY-JTQLQIEISA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of N-terminal His-tagged full-length recombinant human MTH1 (1 to 156 residues) expressed in Escherichia coli using 8-oxo-dGTP as substrate preincubated for 20 mins followed by substrate addition measured after 60 mins by bioluminescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 288.35, ALogP 1.54, HBA 4, HBD 2, PSA 70.25, QED 0.9
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: HWOWCMIMHRYMNG-UQNWOCKMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.45, ALogP 4.54, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): COC(=O)c1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: PKXQYXDJPQWPKD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 271.25, ALogP 2.35, HBA 5, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): Cc1cc(Oc2cncc(Cl)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: CEIBXTSWBBWOPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.76, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(-n3ccnn3)cc2)n1
InChIKey: IEDBCDPKOHPADD-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 378.4, ALogP 1.41, HBA 9, HBD 2, PSA 136.67, QED 0.68
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: XNGPUTOLQIOMMI-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.72, ALogP 4.39, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIKey: YUELGOMGDYIAPF-YTYFACEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin) peincubated for 5 mins followed by Z-FR-MCA addition by spectrofluorimetric method
Measurement: IC50 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.51, ALogP 4.25, HBA 4, HBD 1, PSA 67.93, QED 0.38
Compound (SMILES): Cc1ccnc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c1
InChIKey: JXENYAGQOFATEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 337.81, ALogP 5.35, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1c1ccc(-n2ccnc2)cc1
InChIKey: NKGJSYNBNHQSCL-VWLOTQADSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.51, ALogP 5.15, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)c(N)c2c1C
InChIKey: TWGRWAKYZYJOSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.43, ALogP 2.79, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2cc[nH]c2c1.Cl
InChIKey: VBWOIZYTGNZLLK-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=Cc1cccc(OCc2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)c1
InChIKey: MKEZTGJNRGVVEQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.43, ALogP 3.49, HBA 7, HBD 0, PSA 91.15, QED 0.39
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(C)cc1
InChIKey: AUKQNHDSDFEBNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.4, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: NVMPSFPDKONRPN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.38, ALogP 2.51, HBA 4, HBD 2, PSA 74.57, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2I)oc2c1ccc1ccccc12
InChIKey: HNDPDKBKYIDSRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 398.2, ALogP 5.22, HBA 2, HBD 0, PSA 30.21, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KCACOCMJFIQJKE-IEDLRAGVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 950.11, ALogP -3.57, HBA 14, HBD 11, PSA 373.51, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc(OC)c1OC
InChIKey: IJELDLSCJDVKOT-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 558.68, ALogP 5.52, HBA 10, HBD 1, PSA 101.94, QED 0.25
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: YJAVRZQWCDGEEO-HXUWFJFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.59, ALogP 5.03, HBA 4, HBD 1, PSA 69.97, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZZLFQPWYNYIEPN-VDLKINBJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 2243.63
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QKSRATZDAIWTOV-ZHECQJHESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1021.15
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BNLMIPXTXOQLRY-VKEHPUIKSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.5, ALogP 2.44, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)cc(C(F)(F)F)n1
InChIKey: XTFNKHQCBITNPG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.64, ALogP 5.34, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCNc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1
InChIKey: LPNDSPTYSSYOGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.31, ALogP 2.91, HBA 8, HBD 2, PSA 111.03, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(OC)n1.[I-]
InChIKey: JRPIPNGKVDWHTF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.47, ALogP 4.08, HBA 3, HBD 0, PSA 29.24, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(F)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: LJPLHADKDMOZSZ-QBBQCFRVSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 436.4, ALogP -0.96, HBA 9, HBD 5, PSA 167.03, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3cccnc3)c(C#N)c3n2CCC3)cc1
InChIKey: ABDAUFMYOKGPIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 369.43, ALogP 4.01, HBA 5, HBD 1, PSA 83.07, QED 0.71
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: VECUWLITDSFQFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): COc1ccc(COc2ccc(-n3cc(C(=O)O)nn3)cc2C#N)cc1
InChIKey: VQQSZTPXNYVENF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.33, ALogP 2.42, HBA 7, HBD 1, PSA 110.26, QED 0.73
Compound (SMILES): Cc1cc(NCCN2CCC(COc3ccc4c(NCCCc5ccccc5)ncnc4c3)CC2)c2ccccc2n1
InChIKey: LSTZHFHBQKLOBB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.75, ALogP 6.73, HBA 7, HBD 2, PSA 75.2, QED 0.16
Compound (SMILES): CO[C@@H](CNc1nc(C[C@H](C)c2ccccc2)nc2sc(C(=O)O)c(C)c12)c1ccccc1
InChIKey: CEJBTTPBHVWKOC-JXFKEZNVSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.59, ALogP 5.84, HBA 6, HBD 2, PSA 84.34, QED 0.33
Compound (SMILES): Cc1ncccc1COc1ccc(-c2ccnc(N3CCNCC3)c2)c(F)c1
InChIKey: XNXMVXYKLZWGAU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.45, ALogP 3.58, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: KAKGKJLYAGMQSX-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 347.38, ALogP 4.79, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cnccn4)cc3)c(N)c2c1C
InChIKey: CZHXCKYZNLISIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.47, ALogP 3.28, HBA 7, HBD 2, PSA 106.68, QED 0.55
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1Cc2ccccc2C1
InChIKey: IVMNOKMUWPUSRR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.49, ALogP 3.53, HBA 5, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2ccc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: SKFDUCLRSHVUQY-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.43, ALogP 1.5, HBA 5, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)n2c(N)nc3ccccc32)cc1
InChIKey: ZXTXFWDTWHDSNX-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 280.33, ALogP 2.68, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): CCCc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: TXBUZKNHVJQJSM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.41, ALogP 5.39, HBA 5, HBD 1, PSA 50.28, QED 0.52
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: KAXRBSDWCVILLN-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.41, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC(=O)Oc1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIKey: XCQWBTDXTTYPDL-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.16, HBA 5, HBD 1, PSA 56.15, QED 0.58