lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(F)cc3)CC2)nc2ccsc12
InChIKey: XEONIRSOONODDE-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 K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): COc1cc2nc(C3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: JJKGVAIFMOOVJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.5, ALogP 3.05, HBA 7, HBD 1, PSA 68.74, QED 0.85
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN1CCN(C)CC1
InChIKey: DXJISALKSIPVFU-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.69, ALogP 2.95, HBA 5, HBD 1, PSA 42.06, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)c(F)c34)c2c1F
InChIKey: LDRUIKJRACNPMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): Cc1cccc(Nc2cnn(C)c(=O)c2Cl)c1
InChIKey: NFUYTCBSSVZVDF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.7, ALogP 2.49, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: PHGTYMRDHDEHLI-HIFRSBDPSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP incubated for 1 hr followed by Cy5-labeled cGAMP addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.4, ALogP 2.48, HBA 6, HBD 3, PSA 116.82, QED 0.64
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: ATXGVVQAUKKFAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 301.35, ALogP 4.18, HBA 3, HBD 3, PSA 74.93, QED 0.49
Compound (SMILES): COc1nn(-c2ccc(C)cc2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)cc(F)c12
InChIKey: VAIBBLPRASEICM-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.45, ALogP 5.34, HBA 4, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: KIMHLRXFOCRDJQ-NTEUORMPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: In Vitro Factor XIa Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 75-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 626.07, ALogP 4.31, HBA 8, HBD 2, PSA 150.62, QED 0.29
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: TUGGIZNXOZCMIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.57, HBA 5, HBD 1, PSA 71.25, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1Cc2ccccc2C1
InChIKey: AVVMQHQEYKLYQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat M4 receptor by calcium mobilization assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.46, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): CC1(C)CCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: GTBHCHNISMHJKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.41, ALogP 4.95, HBA 6, HBD 3, PSA 92.08, QED 0.55
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3cccnn3)ccc12
InChIKey: PNBLXSJTCOEHQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 520.97, ALogP 5.96, HBA 6, HBD 1, PSA 94.07, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)C=CC2=O)cc1
InChIKey: VEQRFGXBRWISPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 280.31, ALogP -0.2, HBA 4, HBD 1, PSA 97.54, QED 0.77
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: WGOJBAAPZOGMNN-UDCHZZHASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 904.12, ALogP 4.93, HBA 7, HBD 4, PSA 169.91, QED 0.12
Compound (SMILES): O=C(O)CC1CCN(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
InChIKey: JBYQAYSTCPBGJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 380.27, ALogP 4.87, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1ccc(OCC2c3ccc(OC4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: RTHKAPCARYLAJL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C 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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.04, ALogP 6.88, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: WNNBSMMLUSHSMC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 2.47, HBA 7, HBD 3, PSA 112.38, QED 0.24
Compound (SMILES): COC/C=C/c1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: HMSVYVJNUGHJAR-HWKANZROSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.28, ALogP 3.03, HBA 5, HBD 2, PSA 82.17, QED 0.83
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
InChIKey: NHDCYENIRLCSCH-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.68, ALogP 6.42, HBA 6, HBD 0, PSA 39.52, QED 0.13
Compound (SMILES): O=C(/C=C/C#Cc1cccc(O)c1)NC1=C(C(=O)O)CCCC1
InChIKey: QYZMXCUFLXBIQN-NYYWCZLTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 311.34, ALogP 2.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(CC(=O)O)cc2)cc1
InChIKey: YPDUFDUPXNNURF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.41, ALogP 3.54, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-KGLIPLIRSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-WRWORJQWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (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 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN4CCC4)c3)c(=O)n12
InChIKey: ITLXLQIYXORZBH-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.62, ALogP 3.88, HBA 9, HBD 2, PSA 112.34, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC[C@@H]4C)nn3)CC2)cc1OC
InChIKey: MHYSDMUYCUYTML-KRWDZBQOSA-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 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.59, ALogP 2.38, HBA 8, HBD 0, PSA 88.1, QED 0.65
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: YNFZCLOZANIMIN-OWPQXHQJSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 574.62, ALogP 3.9, HBA 6, HBD 4, PSA 161.54, QED 0.17
Compound (SMILES): Cc1cc(Nc2cccc(C#N)c2)nc(-c2ccccc2)n1
InChIKey: YHCKBVZVYGVQSY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 286.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1cccc(COc2cc(=O)n3cc(Oc4cccnc4)ccc3n2)n1
InChIKey: XRMJPVIAEPOYKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 360.37, ALogP 3.16, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: NKHAXSXYHDRPQO-VBKZILBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 583.55, ALogP 4.48, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@@H]2CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4)[C@@H]3C2)CC1
InChIKey: YSDVUBIFJTWBSN-IVZQSRNASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.43, ALogP 4.37, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): COc1ccc(CCNc2nc(CC(N)=O)nc3ccccc23)cc1OC
InChIKey: IQRUJTCHAGTJBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 2.33, HBA 6, HBD 2, PSA 99.36, QED 0.63
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 EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R 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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1006.14
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: Displacement of 5-FAM-SpYLPQTV from STAT3 (unknown origin) at pY705 site after 30 mins by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.47, ALogP 1.12, HBA 7, HBD 3, PSA 121.6, QED 0.69
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: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 422.3, ALogP 2.1, HBA 4, HBD 1, PSA 92.83, QED 0.82
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 GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 297.69, ALogP 2.26, HBA 5, HBD 1, PSA 81.67, QED 0.92
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 by ITC method
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.45, ALogP 5.21, HBA 3, HBD 1, PSA 48.72, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCN(O)C2)cc1F
InChIKey: FZDOVQNLWUMDQE-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.92, ALogP 3.25, HBA 7, HBD 3, PSA 94.56, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O
InChIKey: PXLVYLVZICPHKW-WIRORWGXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal mucosa assessed as reduction in glucose production using sucrose as substrate measured after 40 mins by glucose oxidase assay
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 342.44, ALogP 5.1, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(=O)c3cc(N)ccc3[nH]2)cc1
InChIKey: ZOLXRKXQLIPXJO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 2, PSA 58.88, QED 0.65
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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: MPRWVAOYVLIFKI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 < 4.1 nM (pChEMBL 8.38700008392334)
Descriptors: MW 477.52, ALogP 4.52, HBA 5, HBD 2, PSA 73.49, QED 0.44
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 in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
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: Binding affinity to human plasmin assessed as loss of intrinsic tryptophan fluorescence at 250 uM by spectrofluorometric method
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
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: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.91, ALogP 4.51, HBA 4, HBD 2, PSA 78.45, 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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R 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 = 3.24 nM (pChEMBL 8.489999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 564.07, ALogP 3.44, HBA 10, HBD 3, PSA 122.39, QED 0.18
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: 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 = 10 nM (pChEMBL 8)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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 intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 597.7, ALogP 5.23, HBA 4, HBD 4, PSA 135.51, QED 0.14
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: Cellular Thermal Shift Assay (CETSA)
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 288.35, ALogP 1.54, HBA 4, HBD 2, PSA 70.25, QED 0.9
Compound (SMILES): COC(=O)c1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: PKXQYXDJPQWPKD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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 = 7.244 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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 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 = 0.7 nM (pChEMBL 9.149999618530273)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.72, ALogP 4.39, HBA 8, HBD 1, PSA 97.38, QED 0.43
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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.43, ALogP 2.79, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: NVMPSFPDKONRPN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 16.12 nM (pChEMBL 7.789999961853027)
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: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate 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): 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: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
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 = 940 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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23990 from human D5 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): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(OC)n1.[I-]
InChIKey: JRPIPNGKVDWHTF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cc1cc(NCCN2CCC(COc3ccc4c(NCCCc5ccccc5)ncnc4c3)CC2)c2ccccc2n1
InChIKey: LSTZHFHBQKLOBB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 560.75, ALogP 6.73, HBA 7, HBD 2, PSA 75.2, QED 0.16
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: KAKGKJLYAGMQSX-SQQVDAMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 = 159 nM (pChEMBL 6.800000190734863)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 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 = 29 nM (pChEMBL 7.539999961853027)
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), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human 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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.43, ALogP 1.5, HBA 5, HBD 1, PSA 71.69, QED 0.86
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: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.41, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: DMBUSYNZOVFVJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.54, ALogP 5.05, HBA 6, HBD 1, PSA 83.67, QED 0.54
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C5CCCCC5)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NFZXBQXIWXZUDR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 592.71, ALogP 6.32, HBA 6, HBD 1, PSA 64.6, QED 0.36
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: IDUDPADEOMVUQR-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R 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 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 446.49, ALogP 3.19, HBA 8, HBD 0, PSA 102.58, QED 0.43
Compound (SMILES): CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C#N)=C(C)N2
InChIKey: YWJJBRLFZBLSNJ-GOSISDBHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GAL4-fused human GR LBD (443 to 777 residues) expressed in CHO-K1 cells assessed as inhibition of dexamethasone-induced transactivation activity after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.42, ALogP 4.02, HBA 6, HBD 1, PSA 90.96, QED 0.89
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CC[C@@H](O)C4)cc3)ccc21)C(=O)NO
InChIKey: NEQCHPTYJMXRJE-UZLUZJFJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.55, ALogP 1.48, HBA 6, HBD 5, PSA 105.06, QED 0.26
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(c4ccccc4Cl)CC3)cccc2n1
InChIKey: GJCPQKMRCUWNTA-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of recombinant flag-tagged DcpS (unknown origin) decapping activity assessed as reduction in hydrolysis of m7GpppG to m7G using unlabeled cap structure as substrate after 30 secs by PEI cellulose thin-layer chromatographic assay
Measurement: IC50 = 101.34 nM (pChEMBL 6.989999771118164)
Descriptors: MW 383.88, ALogP 3.74, HBA 6, HBD 2, PSA 90.29, QED 0.71
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(Cl)ccc(F)c32)c1
InChIKey: RGRTWEITCGXPDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 305.74, ALogP 3.44, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
InChIKey: FITIBROTOQOZHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.99, ALogP 4.21, HBA 5, HBD 4, PSA 90.04, QED 0.46
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)n3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: HWAFIBSNQWOIQW-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 in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2F)c1
InChIKey: JXGHTJYIRPWBOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 358.78, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C3)c1
InChIKey: OOTBWYJBVRWMIU-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 596.61, ALogP 5.64, HBA 6, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: FKZISGSHVPGMHL-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.31, ALogP 4.01, HBA 7, HBD 2, PSA 88.74, QED 0.46