lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: IKCTWRRDQJUJKH-GWDSEHCUSA-M
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to human IgG1-fused Siglec-7-Fc assessed as inhibition of Siglec-7-Fc binding to RBC preincubated for 10 mins followed by RBC addition measured after 20 mins by FACS analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 570.6, ALogP 0.17, HBA 11, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: KAKJFMITKIMUAY-NVLDWDGTSA-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 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 659.77, ALogP 6.58, HBA 4, HBD 4, PSA 135.51, QED 0.09
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
InChIKey: BBRXYHCMIGEEPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.64, ALogP 6.41, HBA 5, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: GXKLVPQFIRWXQN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.03, ALogP 6.73, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: VMBSCFPYXBSHSU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 639.2, ALogP 7.68, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(Cl)cccc21
InChIKey: QXIXNKGLSSMPTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 3.46, HBA 5, HBD 1, PSA 73.1, QED 0.72
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC2CCCc3c2[nH]c2ccccc32)cc1
InChIKey: GIOYVKOLSMDLRF-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 3.4, HBA 3, HBD 2, PSA 85.75, QED 0.76
Compound (SMILES): CC(C)CCN1N=NC(=O)C1C(N)=O
InChIKey: RCWNTKBPWDZWCV-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.23, ALogP 0.1, HBA 4, HBD 1, PSA 88.12, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: CEKZXUQQVBDDQJ-QHGDRRMBSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1726.2
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1
InChIKey: WZURGVRBEYPRKO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIKey: BGGHCRNCRWQABU-JTQLQIEISA-N
Target: Asc-type amino acid transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63116
Assay: Inhibition of asc-1 mediated [3H]-D-serine uptake in P2 fraction of rat forebrain synaptosomes after 4 mins by beta scintillation counting
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 237.25, ALogP 0.92, HBA 4, HBD 2, PSA 89.62, QED 0.72
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCOC2
InChIKey: PHQCNKXMRWOVKR-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 511.5, ALogP 5.31, HBA 6, HBD 1, PSA 74.61, QED 0.36
Compound (SMILES): CNC(=O)c1cccc(NC(=O)C[C@H](Sc2ccc3ccccc3c2)C(=O)O)c1
InChIKey: GJZDYPAYOIWXNB-IBGZPJMESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.48, ALogP 3.77, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1cc2[nH]c3nc(N)nc(NCc4ccccc4)c3c2cc1O
InChIKey: ZPPLXFJNVFVXHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.37, ALogP 3.32, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCO[C@H](c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: WWTNLDQWEKRXNB-IBGZPJMESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.62, ALogP 1.96, HBA 9, HBD 2, PSA 129.75, QED 0.51
Compound (SMILES): O=C(O)C[C@@H]1C[C@H](C(F)(F)F)CN1c1ccc(Oc2ccccc2OC(F)(F)F)cc1
InChIKey: TVXOVCKZHVNQJQ-JSGCOSHPSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.35, ALogP 5.61, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3c2C=CC(=O)C3=O)cc1
InChIKey: RPCMHQGXYJFAMG-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 420.45, ALogP 3.13, HBA 6, HBD 1, PSA 102.31, QED 0.65
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: GVCHBMCBPBRORW-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccnc1OC
InChIKey: QQFUVLZEXDSLAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.38, ALogP 3.13, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAVVDBLWRLKEMI-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 533.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1223.85
Compound (SMILES): CCCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: WGURLEOJEIDTBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.53, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CXBQBFUOLVFLIH-XNMCCTNNSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5
InChIKey: OLQFQZDEDRQEEF-QDTDKTDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) by [35S]GTPgamma binding assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.58, ALogP 4.05, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): Cc1cccc(OCCCn2ccc3ccc(OCC(=O)O)cc32)c1
InChIKey: BCGAAFUVFFMAQW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP 3.88, HBA 4, HBD 1, PSA 60.69, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CC(CF)(CF)Oc2cc(F)ccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: ILIVMFBUBOLGDH-OAHLLOKOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.38, ALogP 4.5, HBA 4, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(CCCCC1)OO2
InChIKey: QGHKJWBUQDKSJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 83.82 nM (pChEMBL 7.079999923706055)
Descriptors: MW 525.01, ALogP 6.42, HBA 8, HBD 2, PSA 103.83, QED 0.38
Compound (SMILES): O=C1C=C(c2ccccc2)C2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: CVOJDZXDIGPOSX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 490.49, ALogP 5.62, HBA 5, HBD 1, PSA 71.11, QED 0.38
Compound (SMILES): OC(Cc1cccnc1-c1cc(Cl)cc(Cl)c1)(c1cccnc1)c1cccnc1
InChIKey: HTMCDFJCNVHIQC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.32, ALogP 5.32, HBA 4, HBD 1, PSA 58.9, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
InChIKey: FBDWKRWZSBEXHS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 290.27, ALogP 3.19, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: FKIABHJHRFTRQF-CAVQWZQESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 525.56, ALogP 4.76, HBA 6, HBD 1, PSA 78.57, QED 0.38
Compound (SMILES): COc1cc(N2CC[C@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c(Cl)cn1
InChIKey: GKIUHMMLGAMMOO-XBKQCJCOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 540.97, ALogP 5.26, HBA 7, HBD 1, PSA 87.49, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CCCCN1Cc1ccccc1)C2
InChIKey: WOXSRYRINRYFSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 3.66, HBA 6, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc(F)cc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: GZOOTBJBBRBNEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 425.51, ALogP 5.36, HBA 3, HBD 0, PSA 46.09, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cccc2cc(-c3ccccc3)nn12
InChIKey: YOVWTRMZGCXLRE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.36, ALogP 3.25, HBA 5, HBD 1, PSA 72.42, QED 0.62
Compound (SMILES): c1ccc(CCCCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: VESNCIYOISMLBP-LJAQVGFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.62, ALogP 5.83, HBA 2, HBD 0, PSA 6.48, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(CCC(=O)CCc2ccc(NC(=O)Cc3cccs3)cc2)cc1OC(C)=O
InChIKey: PPHRYJQSPBAYPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.58, ALogP 4.91, HBA 7, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): Cn1cncc1C(O)(c1ccncc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: GPOLLFXETCEARD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.35, ALogP 5.62, HBA 5, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: TWNWMDWWEMZXEH-LJAQVGFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 332.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.68, ALogP 4.26, HBA 5, HBD 5, PSA 124.35, QED 0.12
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3c2C(=O)NCC3)c1
InChIKey: IXFMWBGZRWTDFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.39, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.76
Compound (SMILES): CCc1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1
InChIKey: QATNTHPMWZMNEX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.62, ALogP 4.06, HBA 9, HBD 0, PSA 105.32, QED 0.4
Compound (SMILES): Cc1cccc(CCNc2nc(CCc3ccccc3)nc3sc(C(=O)O)c(C)c23)c1
InChIKey: DUPIAJPHXNELDG-UHFFFAOYSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.56, ALogP 5.45, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: AOQQCOBOFFWROY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)C2CCNCC2)c(C(F)(F)F)c1
InChIKey: XEMIHGWRZUXBTO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 316.32, ALogP 2.33, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): C[C@H](NC(=O)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VPFHAAQJNHBRGG-AGEVTBPVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 871.06, ALogP -1.59, HBA 11, HBD 13, PSA 335.7, QED 0.04
Compound (SMILES): COc1cc(C(=O)C(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)ccc1O
InChIKey: ZPQHXJYZVGXXNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.53, ALogP 4.48, HBA 5, HBD 1, PSA 66.84, QED 0.49
Compound (SMILES): C/C=C/CN(C)Cc1cccc2cc[nH]c12.Cl
InChIKey: RNKNGVWVKQCVBJ-BJILWQEISA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 214.31, ALogP 3.18, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O)ncnc3s2)cc1
InChIKey: FWELKNKHGIBMRD-SFHVURJKSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.48, ALogP 3.9, HBA 6, HBD 4, PSA 124.44, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)N1CC[C@H](NC(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJUHXSTWXFGLHJ-GXWXQWFNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 663.73, ALogP 7.23, HBA 5, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
InChIKey: IJNJPULJFUPMCE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.53, ALogP 6.19, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c2)c1
InChIKey: CHWHUQGYVMHMGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.67, ALogP 7.13, HBA 7, HBD 3, PSA 100.94, QED 0.13
Compound (SMILES): O=c1[nH]c(=S)c(C2c3ccccc3-c3ccccc32)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: CKPFEVMXQBCEOV-WGLAORFKSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 731.33, ALogP 3.27, HBA 11, HBD 7, PSA 238.07, QED 0.07
Compound (SMILES): Brc1ccccc1-c1nnnn1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: SOOYOGDWTNFZBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.39, ALogP 4.45, HBA 5, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)s1
InChIKey: YBHQPPQDYKIRSM-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 336.44, ALogP 2.77, HBA 4, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2
InChIKey: OCOSTHHYKKROPE-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.48, ALogP 2.88, HBA 5, HBD 1, PSA 67.59, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIKey: IAIHUFPLLGSWNY-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.38, ALogP 3.61, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCOc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: CKTXTSRKCCOCSO-WXUKJITCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.55, ALogP 3.78, HBA 8, HBD 0, PSA 105.2, QED 0.34
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1ccccc1
InChIKey: YICSVBJRVMLQNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.31, ALogP 4.81, HBA 4, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QOLNTYLPEHVBQY-OCAOPBLFSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.22, ALogP 0.07, HBA 8, HBD 6, PSA 204.45, QED 0.17
Compound (SMILES): C[C@H]1COCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIKey: OVCKYSNLRUWVEM-HNNXBMFYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 0.94, HBA 9, HBD 0, PSA 97.33, QED 0.68
Compound (SMILES): CC(C)(C)c1ccn(-c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n1
InChIKey: IERHJSFBSWWYBA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.49, ALogP 1.96, HBA 6, HBD 2, PSA 119.97, QED 0.57
Compound (SMILES): CCOC(=O)C1CCc2nc(SSc3nc4c(s3)CC(C(=O)OCC)CC4)sc2C1
InChIKey: ZKKCHDGKRNCYAB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.69, ALogP 4.74, HBA 10, HBD 0, PSA 78.38, QED 0.41
Compound (SMILES): O=C(NC1C[C@H](c2cccc(CO)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: DGNDJPPKJOAWAC-GWQXNCQPSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.48, ALogP 4.91, HBA 5, HBD 2, PSA 77.02, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C#N)cc(C3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1
InChIKey: MMJQXQBCPRKGOG-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 431.52, ALogP 4.36, HBA 7, HBD 2, PSA 120.74, QED 0.63
Compound (SMILES): O=C(NC1COC1)c1cc2c(N3CCCC3c3ccccn3)ccnc2[nH]1
InChIKey: JHSXSAMKAGPNIF-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 363.42, ALogP 2.43, HBA 5, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCN1CCCCC1
InChIKey: PNTMVOCDOXQCIL-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.49, ALogP 4.65, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(F)c2)c1
InChIKey: QBQUOOWBZHFMSH-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 273.26, ALogP 3.65, HBA 3, HBD 0, PSA 52.37, QED 0.62
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2n1[C@@H](Cc1ccccc1)COC2
InChIKey: QUBUQCRKGCPSRB-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.85, ALogP 3.79, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CSc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIKey: OTWPAAHXJMIVKS-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.92, ALogP 5.44, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4cc(Cl)ccc4F)ncc3C3CC3)c12
InChIKey: HVRFIUCOAUZNBY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.89, ALogP 6.72, HBA 4, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(O)c(C)c2)C1=O
InChIKey: MSOUNSXAWUDQRX-ATVHPVEESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.39, ALogP 3.53, HBA 6, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: LKNPHGQPGQIICI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 474.97, ALogP 6.4, HBA 4, HBD 0, PSA 70.4, QED 0.31
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)c1
InChIKey: SBYAJWWMMXKLBC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition measured after 60 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.46, ALogP 4.84, HBA 7, HBD 1, PSA 102.91, QED 0.39
Compound (SMILES): O=C(NCc1ccncc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: BBFKPNVYNISBIH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 299.42, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: DIBNMXLBUUGTML-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): Cc1onc(-c2cccs2)c1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: BBLAHWHTICBLTM-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 355.4, ALogP 4.14, HBA 9, HBD 0, PSA 82.25, QED 0.48
Compound (SMILES): C[C@H](Oc1cc(-c2cnc3cc(OC4CCN(C)CC4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OZQBPQVARIELDX-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.57, ALogP 5.73, HBA 6, HBD 1, PSA 82.09, QED 0.32
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N1CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: QROAZMAYXPLHOS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.94, ALogP 5.96, HBA 4, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cn[nH]c3)sc12
InChIKey: XYRHWJSMSHOTBM-JTQLQIEISA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.43, ALogP 1.95, HBA 6, HBD 4, PSA 108.72, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: YNJXMNYXBZGOOD-MDUNCXBVSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1027.37
Compound (SMILES): Cc1ccc(OCC(=O)N(O)Cc2cccs2)cc1
InChIKey: MDLJRJBXGANIHR-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.35, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccncc1-c1ccc(C#N)c2ccccc12
InChIKey: HJRBQRNYRJUBRA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 82.85, QED 0.74
Compound (SMILES): CN(C)CCCOc1ccc2c(ccc3c4c(nnc32)-c2ccccc2C4=O)c1
InChIKey: LXIFFZGOQXTCRK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 52890 nM (pChEMBL 4.28000020980835)
Descriptors: MW 383.45, ALogP 4.32, HBA 5, HBD 0, PSA 55.32, QED 0.33
Compound (SMILES): CCNc1cc(-c2ccc(C#N)cc2)n2ncnc2c1
InChIKey: ROJZYGFAQBIEGG-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 263.3, ALogP 2.7, HBA 5, HBD 1, PSA 66.01, QED 0.79
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1
InChIKey: ARNXJBQVHBNUCB-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 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 431.98, ALogP 6.17, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): Cl.Cl.O=S(=O)(c1ccccc1Br)n1cc(CN2CCNCC2)c2ncccc21
InChIKey: CQMGORWROCAKTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.35, ALogP 2.44, HBA 6, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(OC)cc1
InChIKey: PQBKPMWFUDIXKU-YZYNAAERSA-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 = 29030 nM (pChEMBL 4.539999961853027)
Descriptors: MW 563.68, ALogP 4.67, HBA 6, HBD 4, PSA 134.63, QED 0.14
Compound (SMILES): COCCOc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
InChIKey: HKOAKGDAFQBLDF-FQEVSTJZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.96, ALogP 2.6, HBA 8, HBD 2, PSA 131.16, QED 0.37
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2ccncc2)cc1
InChIKey: YWVMLFOPEPZYHX-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.43, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c(n(C(=O)c4cccc(C)c4)c4ccccc34)C(=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: VILBKXQBXLLJOM-JASAYYIXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.59, ALogP 4.51, HBA 6, HBD 0, PSA 68.61, QED 0.52
Compound (SMILES): C[C@H]1CN(CCCCc2ccccc2)CCCN1Cc1ccccc1
InChIKey: ZRAMBHMSKOXJSM-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(CC(=O)NO)cc1
InChIKey: YYNXXUPRLFHVIX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3nccs3)cc1)CCC2
InChIKey: VTOSQZJXSCCBQX-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.45, ALogP 2.1, HBA 6, HBD 1, PSA 82.61, QED 0.82
Compound (SMILES): Cc1ccc(OC2CN(c3cccc(COC(=O)NC(=N)N)c3F)C2)cn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WIZSMFMDNISOSY-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.39, ALogP 1.92, HBA 6, HBD 3, PSA 113.56, QED 0.55
Compound (SMILES): O=C(CCCCCCNc1ncnc2ccc(F)cc12)NO
InChIKey: FMRRKIJLNAMNDY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 306.34, ALogP 2.64, HBA 5, HBD 3, PSA 87.14, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2CC(Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)ccc1F
InChIKey: DBNZZRMTJNJPLM-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5 beta1 integrin (unknown origin)-mediated human K562 cell adhesion to GST-tagged fibronectin after 45 mins by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.39, ALogP 4.77, HBA 4, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1cccc(Cl)c1
InChIKey: DEQRYJNUSJLQGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.22, ALogP 3.01, HBA 4, HBD 1, PSA 71.93, QED 0.78