lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCC(O)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: LLHGUSJJGJYSJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.53, ALogP 3.1, HBA 7, HBD 1, PSA 87.78, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1
InChIKey: NLMRBPNYBFJTTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.41, ALogP 3.01, HBA 6, HBD 3, PSA 96.01, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIKey: XLHDFIGDVWHTCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.9, ALogP 6.95, HBA 1, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): CC(C)(C)n1nc(Oc2cc(F)cc(F)c2)c2c(N)ncnc21
InChIKey: JXRWVEKMMXMIKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.31, ALogP 3.23, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nnc1Cl
InChIKey: SBVLCTFHZGZENM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.91, ALogP 3.21, HBA 8, HBD 3, PSA 104.3, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2nc(NCCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: OAGDNWSSCLOBFL-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 4.13, HBA 6, HBD 2, PSA 80.95, QED 0.47
Compound (SMILES): O=C(CS)NCCCCCn1ccc2cc(Cl)c(Cl)cc21
InChIKey: MHKHGVSRGWQPII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 345.3, ALogP 4.16, HBA 3, HBD 2, PSA 34.03, QED 0.57
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(Cl)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIKey: OXMHBUYUBLHCHW-XOBRGWDASA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.37, ALogP 6.26, HBA 5, HBD 1, PSA 65.37, QED 0.48
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: KRUYCOTXEGDLNQ-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 833.75, ALogP 9, HBA 8, HBD 2, PSA 149.64, QED 0.08
Compound (SMILES): c1ccc(C2CN(c3ccnc4[nH]ccc34)CCO2)cc1
InChIKey: BFHZFMRPIUEIIR-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 279.34, ALogP 3.14, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: GMZHNWHJRBRVEI-DEOSSOPVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.7, ALogP 6.71, HBA 5, HBD 1, PSA 57.7, QED 0.26
Compound (SMILES): CC(C)C[C@](C)(N)COc1ncc(-c2ccnc3ccccc23)cc1C(F)F
InChIKey: VZSXUICSTBAKTM-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluoresceinated peptide (5 -FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP incubated for 3 hrs
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 385.46, ALogP 5.38, HBA 4, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JGDMXOULCQVETP-DTWYIHJYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2156.65
Compound (SMILES): CC(C)(NC(N)=O)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: MUIPNLOHKSHZBO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.29, ALogP 2.88, HBA 3, HBD 3, PSA 93.03, QED 0.81
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(Cl)cc3)nc(C)c2c(=O)[nH]1
InChIKey: VOAAJHYXNJPTNA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 368.83, ALogP 3.06, HBA 6, HBD 1, PSA 80.87, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(/C=C/c3ccccc3)o2)c1
InChIKey: YIEXHVPVWYOPCC-MDZDMXLPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT (unknown origin) using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.46, ALogP 4.39, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@H](c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1
InChIKey: QPWKXYZJANVPLF-DEOSSOPVSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.52, ALogP 4.35, HBA 5, HBD 1, PSA 84.84, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
InChIKey: SWCLPNRWVPHAJK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 244.25, ALogP 1.31, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(Sc2c(Cl)cccc2Cl)s1
InChIKey: HHQUWLFCWGRHNJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.22, ALogP 4.71, HBA 6, HBD 0, PSA 73.1, QED 0.45
Compound (SMILES): OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
InChIKey: SSNLOHQENBGYSW-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: NEMGCRBHMDAFDA-FROGSFQSSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1606.91
Compound (SMILES): COc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC
InChIKey: YTGYWPTWNBGCLG-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant human MTH1 using dGTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.6, HBA 8, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(Cl)cnc2Oc2ccc(F)cc2)cc1
InChIKey: DJRNTZODJOPRSE-UHFFFAOYSA-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 400.79, ALogP 4.29, HBA 4, HBD 2, PSA 88.52, QED 0.64
Compound (SMILES): N#Cc1c(N=Cc2ccco2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: BIVPQGZBRWLZLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.82, ALogP 4.56, HBA 5, HBD 1, PSA 83.32, QED 0.68
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccc(CCOCc2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: WQQABBZFVHSXMU-FWZUBCPGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to myc-tagged human Plk1 PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 997.14, ALogP 2.74, HBA 12, HBD 8, PSA 293.84, QED 0.03
Compound (SMILES): N[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccc(Cl)cc2)CC1
InChIKey: USIAWHSRJOGWQW-MIRVZWSXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 529.03, ALogP 4.88, HBA 7, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: PPSIBTYMVUWRQS-FBBJYXRJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 914.87, ALogP 3.91, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(CNC(=O)c3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: LHBASCOFPURSNU-JQENZBDBSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.35, ALogP -1.49, HBA 12, HBD 7, PSA 252.99, QED 0.17
Compound (SMILES): COC(=O)CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: GJOOJSKMPRJUDY-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.44, ALogP 5.01, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCS(=O)(=O)[O-].[Na+]
InChIKey: FAGURLYGCFFPQV-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 653.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.49, ALogP 2.09, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCCc1ccccc1
InChIKey: WEEZJUBIGKWLPS-REWPJTCUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.59, ALogP 5.02, HBA 4, HBD 1, PSA 67.87, QED 0.37
Compound (SMILES): Cc1ccnc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)c1
InChIKey: KHKRFJYVEXEHDS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 329.37, ALogP 3.28, HBA 6, HBD 2, PSA 95.21, QED 0.6
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccccc5Cl)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: SIYNNPMXYLMWRK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 710.16, ALogP 6.88, HBA 10, HBD 1, PSA 117.04, QED 0.14
Compound (SMILES): CCOCC1CN(C(=S)SSC(=S)N2CCOC(COCC)C2)CCO1
InChIKey: FNMFOTINQXQEHB-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 = 101 nM (pChEMBL 7)
Descriptors: MW 440.68, ALogP 2.41, HBA 8, HBD 0, PSA 43.4, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2cc1OC
InChIKey: RPCSWMNAMGPZSE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 5.24, HBA 7, HBD 1, PSA 74.09, QED 0.4
Compound (SMILES): Oc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: NEPAUANNQZYAPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK G1269A mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 386.46, ALogP 4.52, HBA 6, HBD 2, PSA 72.2, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: UEHXSSVUQFGMKA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.94, ALogP 4.78, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): COc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: BPGPPMHIOMZCAD-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.55, HBA 3, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(/C=C/C(=O)NO)cc2)C1=O
InChIKey: USYSIRQEIVMRRQ-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 430.46, ALogP 2.7, HBA 5, HBD 2, PSA 94.88, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2nnnn2-c2ccc(Cl)cc2)c1C
InChIKey: VFXJKEOVMICIOM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.84, ALogP 3.53, HBA 6, HBD 1, PSA 90.13, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2
InChIKey: DKRPFBNRSUYZRV-VCHYOVAHSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.32, ALogP 2.23, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CCC(N4CCCCC4)CC3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: HHDZCZBZRYJKST-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 478.52, ALogP 3.97, HBA 7, HBD 2, PSA 101.03, QED 0.43
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCOCC1
InChIKey: BMSOROVJUNRKSM-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 476.71, ALogP 4.66, HBA 5, HBD 2, PSA 49.42, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)c(OC)c2)C2=C(CCCC2=O)O3)cc1
InChIKey: BYNTWHXLRICLPC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.48, ALogP 4.47, HBA 8, HBD 2, PSA 102.8, QED 0.59
Compound (SMILES): CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(Cl)n3)cc2)CC1
InChIKey: IXDKZEYFSRQOTF-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.06, ALogP 4.56, HBA 5, HBD 0, PSA 35.5, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: HMZHFXRQIOLTDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.77, ALogP 6.04, HBA 7, HBD 2, PSA 94.6, QED 0.33
Compound (SMILES): CCC(c1ccc(OC)cc1)N1Cc2cccn3ncc(c23)C1=O
InChIKey: AWSHWHFAJLWLAF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 321.38, ALogP 3.45, HBA 4, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CCCOP(=O)(OCCC)Oc1ccccc1
InChIKey: VUTSVIHQBJIUOS-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 258.25, ALogP 4.03, HBA 4, HBD 0, PSA 44.76, QED 0.66
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: FKJQZXKKRQMVIG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.23, ALogP 4.07, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): CN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIKey: FXHVHGGUMYYBCU-FQEVSTJZSA-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 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCS(=O)(=O)CC1
InChIKey: BHHDIXCGTNYYPE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 527.47, ALogP 4.01, HBA 5, HBD 1, PSA 96.54, QED 0.63
Compound (SMILES): CCn1nnc(CN2CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)n1
InChIKey: YTJGHXTUOUBWHF-BFLUCZKCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 489.62, ALogP 2.05, HBA 8, HBD 2, PSA 99.41, QED 0.5
Compound (SMILES): NC(Cn1ncc2ccc(Cl)cc21)C(=O)O
InChIKey: DMWODZUWOXYIQO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.66, ALogP 1.1, HBA 4, HBD 2, PSA 81.14, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCC(C)Nc3ccnc4ccccc34)[C@@]12C
InChIKey: RGMUULYNFYCKKR-GZRQYUDSSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 703.03, ALogP 8.23, HBA 8, HBD 2, PSA 106.78, QED 0.2
Compound (SMILES): COC(=O)CC[C@@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIKey: RYZBUWPYJXKFMR-QHCPKHFHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 628.6, ALogP 4.72, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OC(C)C)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: AKKUXKMHUXEOQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.51, ALogP 5.08, HBA 6, HBD 1, PSA 66.38, QED 0.52
Compound (SMILES): CN1c2ccccc2C(N2CCSCC2)c2ccccc21
InChIKey: GYHIIYHXQOHZPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 296.44, ALogP 3.91, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC1c2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C(=O)N1C
InChIKey: PCCBDVNNQSRIBA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.58, ALogP 5.7, HBA 5, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccc[nH]1
InChIKey: UFNVFMUJEGROII-HINBXAKRSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.28, ALogP 3.47, HBA 1, HBD 1, PSA 32.86, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1[N+](=O)[O-]
InChIKey: CPPXMOJDRNWTSU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.56, ALogP 3.48, HBA 10, HBD 2, PSA 156.66, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RNIGACNGGGMBOF-WYOHRCHHSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of Rac1 binding to biotinylated DOCK2 (unknown origin) by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3162.85
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)nc3)ccc2C1=O
InChIKey: OBOVZANRVXBHDG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 492.51, ALogP 4.48, HBA 5, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ZSNYKFSFDFSTIU-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 1020.25
Compound (SMILES): O=C(O)c1cccc(Cc2c(N3CCCCC3)nn3cc(Cl)ccc23)n1
InChIKey: LBEOBWMKGXKIMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.84, ALogP 3.66, HBA 5, HBD 1, PSA 70.73, QED 0.76
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccc(F)s3)n3cnnc23)cc1
InChIKey: RCHWCMMUDTZGEG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.49, ALogP 4.14, HBA 7, HBD 1, PSA 69.25, QED 0.52
Compound (SMILES): Nc1nc(NCc2ccon2)c2c(ccn2Cc2ccccn2)n1
InChIKey: ANEAWUWWUOLHTB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.34, ALogP 2.06, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: DEFPBEBLTZIUOM-WCSHHKJKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1850.25
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CN(CCOC)CCOC)c(OC)c3)ncc2Cl)c1
InChIKey: QNDNRFWHIJPIJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 584.08, ALogP 4.28, HBA 10, HBD 4, PSA 138.97, QED 0.18
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=S
InChIKey: NHGBNOAKUYIIHC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.49, ALogP 2.46, HBA 5, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(Cl)c1
InChIKey: IASOQADGKVJCGU-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(Cc3ccccc3)C1=O)N2
InChIKey: ZBRDRGVJFCJFQS-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.49, ALogP 2.72, HBA 5, HBD 2, PSA 87.2, QED 0.67
Compound (SMILES): S=C(Nc1cccnc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VAWVBJKPOCZCGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 451.35, ALogP 5.34, HBA 5, HBD 3, PSA 74.76, QED 0.36
Compound (SMILES): C#Cc1ccc2c(c1)c1nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c1n2C
InChIKey: QREMZFUHKSPFAC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.6, ALogP 4.4, HBA 6, HBD 1, PSA 68.92, QED 0.27
Compound (SMILES): O=c1oc2c(Br)cc(Br)cc2cc1-c1nnn[nH]1
InChIKey: SRNISOHSCKAFOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 371.98, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: OKAVPNAIZIRLRQ-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 595.83, ALogP 6.56, HBA 5, HBD 0, PSA 45.25, QED 0.16
Compound (SMILES): Fc1cc(F)cc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1
InChIKey: AJSVZSXZWIFNMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.89, ALogP 6.11, HBA 4, HBD 3, PSA 61.87, QED 0.33
Compound (SMILES): COc1cccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1OC
InChIKey: PRHCQSIFZOASTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 336.35, ALogP 3.22, HBA 6, HBD 1, PSA 86.06, QED 0.6
Compound (SMILES): CCCC[S+]([O-])c1cc2c(-c3ccccc3)nc(-c3ccccc3)nc2s1
InChIKey: AXPXWTSXSKWZDP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.55, ALogP 5.93, HBA 4, HBD 0, PSA 48.84, QED 0.38
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: OBRYWIQHUXJBPL-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 379.4, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(Cl)cc23)C(=O)N1
InChIKey: COWAQTUWATVJAN-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 248.67, ALogP 1.95, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cc1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)n1
InChIKey: UHUFYIGHVDRSKL-LLVKDONJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.32, ALogP 3.01, HBA 9, HBD 2, PSA 127.99, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: OJHWQFZNSQCRKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.41, ALogP 1.4, HBA 5, HBD 3, PSA 130.41, QED 0.75
Compound (SMILES): O=C(Nc1ncco1)c1cnc2c(SSc3cccc4cc(C(=O)Nc5ncco5)cnc34)cccc2c1
InChIKey: XABQDVKTPWAYAO-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 540.59, ALogP 6.06, HBA 10, HBD 2, PSA 136.04, QED 0.23
Compound (SMILES): O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccccc1O
InChIKey: NKVBZVRXHWNHSE-LSFURLLWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.27, ALogP 4.08, HBA 5, HBD 2, PSA 79.51, QED 0.5
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: YUOIGDWNUHEUCU-WHOOXDAFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 728.85, ALogP 0.26, HBA 8, HBD 8, PSA 230.28, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIKey: DVBPRWJMHURKHP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 634.74, ALogP 5.26, HBA 9, HBD 2, PSA 115.4, QED 0.23
Compound (SMILES): CC1(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)COC1
InChIKey: ABIHXAXCZROWOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.88, ALogP 3.18, HBA 6, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
InChIKey: YFKXIEKMGLBNSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.51, ALogP 4.22, HBA 7, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)cc1C(N)=O
InChIKey: GIOFUGBJPWWPNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 292.34, ALogP 3.88, HBA 2, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): O=c1ccc(-c2cc(C[C@]3(O)CC[C@@H](Cc4ccccc4)CC3)no2)c[nH]1
InChIKey: DQZJLHKLVZQNTE-LMTLIKQPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 3.74, HBA 4, HBD 2, PSA 79.12, QED 0.72
Compound (SMILES): CO[C@H](CNc1nc(CCc2ccc(NC(C)=O)cc2)nc2sc(C(=O)O)c(C)c12)c1ccccc1
InChIKey: FNEQWCXPENPYGQ-OAQYLSRUSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 504.61, ALogP 5.24, HBA 7, HBD 3, PSA 113.44, QED 0.27
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O
InChIKey: HHDXSZQPSZPOBP-MCEYFSPLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.66, ALogP 5.45, HBA 7, HBD 3, PSA 121.08, QED 0.27
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCC(F)(F)C2)cc1
InChIKey: VADDUBDLEFHZON-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 509.5, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H]4CC[C@H](CCC)CC4)ccc2C)C3)ccc1C
InChIKey: ZKMFYRWSKZMJQQ-RQNOJGIXSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 3025 nM (pChEMBL 5.519999980926514)
Descriptors: MW 595.75, ALogP 7.08, HBA 6, HBD 3, PSA 119.56, QED 0.23
Compound (SMILES): CNC(=O)c1c[nH]c2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: PQVUDEGEQFDCRY-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.48, ALogP 4.95, HBA 4, HBD 2, PSA 65.95, QED 0.48