lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)N1CCCc2cc(N3CCC(C(=O)O)CC3)ccc21
InChIKey: FLIGVIKYWBILIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 499.68, ALogP 4.41, HBA 4, HBD 1, PSA 81.16, QED 0.64
Compound (SMILES): O=C(O)CCCN(c1cccc(F)c1)c1ccnc2ccc(Br)cc12
InChIKey: MZLSCRUAFCXORM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.25, ALogP 5.14, HBA 3, HBD 1, PSA 53.43, QED 0.62
Compound (SMILES): c1ccc(CNCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: MUIJTTSNOLITQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 312.42, ALogP 5.12, HBA 1, HBD 2, PSA 27.82, QED 0.53
Compound (SMILES): Cc1oc(-c2cccc(C#N)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: ZYVZCLBHTRYPNH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.47, ALogP 3.06, HBA 8, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: VAHSIDFJIWDODQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72770 nM (pChEMBL 4.139999866485596)
Descriptors: MW 535.58, ALogP 4.02, HBA 8, HBD 3, PSA 154.64, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C(C)C)cc2=O)cc1
InChIKey: YOUJHCYSZQUDTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2ccc3ccccc3c2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: REXZVPXTORQSMO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 432.89, ALogP 3.39, HBA 7, HBD 0, PSA 106.3, QED 0.35
Compound (SMILES): CC(=O)c1cccc(CCOc2ccc(F)cc2C(N)=O)c1
InChIKey: TXTLTVQCOCJFQQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain expressed in bacterial expression system assessed as reduction in enzyme mediated autoPARylation using NAD+ as substrate measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 301.32, ALogP 2.75, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): COc1cncc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)cn2)c1
InChIKey: IKIYTFZDNDWXKN-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.6, ALogP 3.54, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCn1cc(C)c2c([C@H](O)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: AQRBEFZJDARJFG-CQSZACIVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.79, ALogP 3.21, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): CCCOCCC(=O)NCCN1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c1Cl)C2
InChIKey: QZDRUHXBYXTJBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 708.37, ALogP 5.99, HBA 7, HBD 3, PSA 110.85, QED 0.14
Compound (SMILES): CCCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: JLLHQQZFUAYMAK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.04, ALogP 4.54, HBA 7, HBD 4, PSA 114.52, QED 0.34
Compound (SMILES): CCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: RADRDTCBZGWQBI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 38990 nM (pChEMBL 4.409999847412109)
Descriptors: MW 256.26, ALogP 3.05, HBA 4, HBD 1, PSA 59.67, QED 0.57
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccc5cccc(Cl)c5c4)c(F)cc23)CC1
InChIKey: JXCJNZNHIBHWIV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 621.12, ALogP 6.53, HBA 7, HBD 0, PSA 95.12, QED 0.21
Compound (SMILES): O=C(N[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: YFUVKXDLWYALSN-IQXCOUAGSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 787.59, ALogP 0.28, HBA 21, HBD 14, PSA 380.22, QED 0.06
Compound (SMILES): O=C(O)c1ccnc(NC(=O)c2ccc(OCCCc3ccccc3)cc2)c1
InChIKey: OFNNBSCWANHPFA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 376.41, ALogP 4.04, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): O=C(NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1)NC1CCCCC1
InChIKey: SMDFYHISNZWSHQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 431.5, ALogP 3.56, HBA 6, HBD 4, PSA 120.93, QED 0.46
Compound (SMILES): CC(=O)NC[C@@H](N)C(=O)O
InChIKey: YSPAKPPINKSOKX-SCSAIBSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 146.15, ALogP -1.47, HBA 3, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): CS(=O)(=O)NC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NUIRLFZGXQBPBV-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 573.15, ALogP 3.01, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CCCn1cc(-n2c(C)c(NC(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1
InChIKey: UDWQEJULBDAATC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 240.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.49, ALogP 5.04, HBA 6, HBD 3, PSA 110.41, QED 0.35
Compound (SMILES): CCCCCCCCCc1cc(OC)cc(OCC2CCCCO2)n1
InChIKey: LIOYWYRJZMEGBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 349.52, ALogP 5.33, HBA 4, HBD 0, PSA 40.58, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MXIUBRXNWSMSAZ-UQFLNUTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 2.44, HBA 3, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(Cl)c2)cc1
InChIKey: YFVCOTJEJSKXMH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): C[S+]1CCCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: JALVVYMQXGGMNA-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9 nAChR expressed in xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.42, ALogP 4.06, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(C(F)(F)F)n2)cnn1
InChIKey: ROGJFUNWVZFOAR-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.41, ALogP 3.67, HBA 8, HBD 0, PSA 84.06, QED 0.47
Compound (SMILES): CC1(CN)CCN(c2nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)cc3s2)CC1
InChIKey: SUVKOPSWFGXMNH-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 726.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 467.66, ALogP 4.77, HBA 8, HBD 1, PSA 67.51, QED 0.59
Compound (SMILES): COc1ccc2c(NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H]3NCCC[C@H]3C(C)C)n[nH]c2c1
InChIKey: NZEAWMDSCUJGDY-ODGPQVTHSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.61, ALogP 3.65, HBA 5, HBD 4, PSA 108.14, QED 0.38
Compound (SMILES): COc1ccc(Oc2c(I)cc(CCC(=O)NS(C)(=O)=O)cc2I)cc1
InChIKey: QWNKJAVPXAKJRK-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 601.2, ALogP 3.71, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(Cl)ccc1-c1ccc2c(c1)CC(=S)N2
InChIKey: FICWWVXPRWOEAL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.76, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): N.N.O=P(O)(O)OC[C@H]1CN(Cc2cccnc2)C[C@@H]1O
InChIKey: JLNXXLLAZWWQRL-OXPNAJOUSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.24, ALogP -0.02, HBA 5, HBD 3, PSA 103.12, QED 0.65
Compound (SMILES): Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: YCEFPUXFGWFDSZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 241.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.31, ALogP 5.14, HBA 1, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): COc1cn(Cc2cccc(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: MWWWCTKOWUWRPQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 470.92, ALogP 4.26, HBA 8, HBD 0, PSA 87.72, QED 0.37
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cc(F)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: WNPFCLCSMBEHQG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 509.95, ALogP 5.44, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): CC1=C(CC(=O)N2CCCC(N)C2)C(C)NC(=O)N1
InChIKey: RZLCTEUOTBHOGJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.35, ALogP 0.3, HBA 3, HBD 3, PSA 87.46, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-VQIMIIECSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): Cc1cnc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)s1
InChIKey: VGJWTIREAZQVBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.43, ALogP 2.52, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): O=C(O)c1sccc1Nc1c(Cl)cc(-c2cn[nH]c2)cc1Cl
InChIKey: PKAATUDXEDFSPC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.22, ALogP 4.89, HBA 4, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3cccnc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: SGPYRNLEJWEJDR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.43, ALogP 4.63, HBA 4, HBD 2, PSA 91.4, QED 0.36
Compound (SMILES): CCc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: MKJZSJQTSMZMLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.51, ALogP 4.55, HBA 3, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C2CC2)c(Nc2ccsc2C(=O)NS(C)(=O)=O)c(C2CC2)c1
InChIKey: NBRIXMAXSVKJNJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.62, ALogP 4.94, HBA 6, HBD 3, PSA 103.95, QED 0.45
Compound (SMILES): COc1ccccc1-c1csc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)c1
InChIKey: SLENIDPWBVNSST-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.94, ALogP 4.7, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: WYEWZKIVWRKJLX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.57, ALogP 2.23, HBA 8, HBD 2, PSA 122.37, QED 0.5
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: AYGYVEJRZONADM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.18
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCN(C)C4=O)cc3)c2=O)cccc1C(F)(F)F
InChIKey: KXZZNHABULXDIZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 502.45, ALogP 2.94, HBA 6, HBD 1, PSA 104.85, QED 0.58
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(CN5CCOCC5)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: CBHLEKDMRKJLBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.58, ALogP 3.72, HBA 7, HBD 2, PSA 104.6, QED 0.35
Compound (SMILES): Cc1c[nH]c2nccc(-c3ccc4c(c3)CC(=O)N(c3ccccc3)CC4)c12
InChIKey: CKBZURDQQVQVBS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.45, ALogP 4.67, HBA 2, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: YRBXSPPPQOJFFZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 405.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.49, ALogP 3.24, HBA 7, HBD 2, PSA 122.35, QED 0.45
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cnc2ccccn12
InChIKey: JEWITOHUMYZUMR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 463.36, ALogP 2.29, HBA 6, HBD 0, PSA 74.99, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1[C@H]1COc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: NIXANXXVLJDQPW-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.54, ALogP 5.43, HBA 4, HBD 1, PSA 41.93, QED 0.51
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC(c4c(Cl)sc(N)c4C#N)C3)c1C#N)CCC2
InChIKey: LPBSTRJZYIWVOD-OKXSDPAFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 714.66, ALogP 4.04, HBA 13, HBD 1, PSA 156.46, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: HPBUQVIINXYCGS-MSOULWEKSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 2086.2
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(NC(=O)S(=O)(=O)CC(F)(F)F)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: LENKZFDDQZKOMF-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.54, ALogP 3.25, HBA 10, HBD 1, PSA 134.17, QED 0.34
Compound (SMILES): CC(C)(Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: OOQNFDBMEAEQOL-JCNLHEQBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 496.48, ALogP 5.34, HBA 5, HBD 3, PSA 106.12, QED 0.46
Compound (SMILES): COc1cccc(N2NC(=O)C(=Cc3cc(F)cc(C#N)c3)C2=O)c1
InChIKey: WITGWEFBUYNDRK-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 6126 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.31, ALogP 2.17, HBA 4, HBD 1, PSA 82.43, QED 0.69
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: SPRLCVITIFYMRL-IOVVEOIZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 750.1, ALogP 2.91, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccc4[nH]ncc4c3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: AVYJIDFSBFHOQK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.95, ALogP 4.88, HBA 8, HBD 1, PSA 103.51, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: ALNCCXFHIIXCKL-LJQANCHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.6, ALogP 2.94, HBA 6, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): CN(C)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: SJTCKVGQNLJKSV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.48, ALogP 4.14, HBA 4, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIKey: RFTNUTUJAZQLJY-LNEUUDGLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 515.61, ALogP 4.31, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc(C)ccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: ZISMELZKXJAUJO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 751.81, ALogP 4.33, HBA 12, HBD 2, PSA 150.43, QED 0.28
Compound (SMILES): COC(=O)[C@H]1O[C@@H]1C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](N)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIKey: AVQAGPGCHCXDEH-GSDHBNRESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.59, ALogP 1.04, HBA 10, HBD 4, PSA 182.86, QED 0.1
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC(C)C)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: WDHWCAQMDIPWEY-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.57, ALogP 2.88, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): O=C(CSC(=S)NC1N=C(c2ccccc2)c2ccccc2N(CC2CC2)C1=O)NC(=O)Nc1ccccn1
InChIKey: AKRITLFUZRVVTG-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 558.69, ALogP 3.96, HBA 7, HBD 3, PSA 115.79, QED 0.38
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: LSHPYOPNMOPGEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 518.58, ALogP 6.27, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: NFKXMOQNMWNFQO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 449.54, ALogP 2.6, HBA 7, HBD 2, PSA 113.14, QED 0.54
Compound (SMILES): C=CC(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)ccc2C1
InChIKey: UHKYETZWNCDIHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 7117 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.62, ALogP 5.04, HBA 7, HBD 1, PSA 115.71, QED 0.3
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cnn(c1)CCCCC(=O)N2
InChIKey: QBSRFYMGIBTAGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.21, HBA 9, HBD 2, PSA 100.44, QED 0.59
Compound (SMILES): O[C@H]1CC[C@H](N[C@H]2CCC[C@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-WSMBLCCSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccncc3)n2)cc1
InChIKey: LTYYCFKCZRWIBG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 389.34, ALogP 3.79, HBA 6, HBD 2, PSA 89.03, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: RYMIHZCDGDGKLT-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 563.73, ALogP 3.66, HBA 11, HBD 2, PSA 111.64, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: PHRFCNANILDYPA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.63, ALogP 2.88, HBA 7, HBD 2, PSA 115.7, QED 0.28
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cc1cccc(N(CCCC(=O)O)c2ccnc3ccc(C(F)(F)F)cc23)c1
InChIKey: USVJXPIOHIZRGG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.39, ALogP 5.56, HBA 3, HBD 1, PSA 53.43, QED 0.6
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): COc1ccc(Br)c2c1CCCC2C(=O)NS(=O)(=O)c1cccc2ccccc12
InChIKey: XUFZBDDBGITYOF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.38, ALogP 4.54, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: UTFCNHCLOGQHOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 451.49, ALogP 4.59, HBA 5, HBD 4, PSA 126.04, QED 0.28
Compound (SMILES): Cc1ccc2oc(SCCC(=O)Nc3ccc(S(=O)(=O)NC(=O)Nc4ccccc4)cc3)nc2c1
InChIKey: JIPJVHVVZMIZHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.6, ALogP 4.77, HBA 7, HBD 3, PSA 130.4, QED 0.29
Compound (SMILES): CC1(C)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VLAGROBMOUKHHZ-DVOMOZLQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.74, ALogP 2.73, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3Sc3cccnc32)cc1F
InChIKey: AFPSZNDLDYDGQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.46, ALogP 4.42, HBA 5, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1
InChIKey: DGWRWHPVQMPIRR-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.51, ALogP 4.46, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: RVDUKQBLSZMFFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1110.1
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QXZZPKCJIDUIID-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 354.41, ALogP 4.27, HBA 4, HBD 1, PSA 54.28, QED 0.75
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(C1CC1)CC2
InChIKey: LMCSJLCAXYWGAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.55, ALogP 3.72, HBA 7, HBD 1, PSA 95.5, QED 0.62
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccc(Cl)cc12
InChIKey: WBKDLQHKGAVSPC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.32, ALogP 3.95, HBA 6, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): Cc1cc(F)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cn1
InChIKey: PUDDLWJQVDKFAK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 504.54, ALogP 4.63, HBA 5, HBD 2, PSA 108.47, QED 0.39
Compound (SMILES): C[C@H]1CN(c2nc(Nc3ccc4c(c3)CCC(=O)N4)nc3ccccc23)CCN1
InChIKey: QOSDZYLSTHKZAJ-AWEZNQCLSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.48, ALogP 3.06, HBA 6, HBD 3, PSA 82.18, QED 0.64
Compound (SMILES): COc1ccccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: QIIRMILSVOZZEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 673.72, ALogP 5.96, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIKey: YXQZOBMIDYHXDB-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.27, ALogP 4.4, HBA 3, HBD 2, PSA 67.2, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CHIUHPZOUYXXFT-CNFHNAIISA-N
Target: Glucagon-1 (SINGLE PROTEIN), Xenopus laevis
UniProt: O42143
Assay: Inhibition of Xenopus laevis GLP-1B (1 to 32 residues)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 3739.2
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)c(F)cc21
InChIKey: VCURLUITQLUKKB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.38, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(Cl)c(Cl)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GYRAYYVLNSXHDQ-TWJPYQOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 661.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 671.62, ALogP 7.14, HBA 6, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1cccc(Cl)c1
InChIKey: RAAGIIINIWTFPW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.02, ALogP 5.23, HBA 5, HBD 2, PSA 72.52, QED 0.26
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(C(=O)OC(C)C)cc(-c3nc4ccccc4o3)c2)cc1
InChIKey: VLFCKFMMDCHMNQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 428.49, ALogP 5.55, HBA 5, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): CC/C(=C(/c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)cc1Cl
InChIKey: ZVEXBCJZWRGOFW-CCFHIKDMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.01, ALogP 8.6, HBA 2, HBD 2, PSA 65.98, QED 0.21
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)ccn2)cn1)NO
InChIKey: FZEGZCNTNPTQMF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 4810.5 nM (pChEMBL 5.320000171661377)
Descriptors: MW 549.03, ALogP 6.49, HBA 7, HBD 4, PSA 130.4, QED 0.09
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1Cl)c1ncccc1F
InChIKey: MKWGTCFMPZCYOO-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.74, ALogP 3.35, HBA 4, HBD 1, PSA 66.7, QED 0.94
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccc1
InChIKey: WWRPEMZUFCDIEF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.41, ALogP 3.64, HBA 5, HBD 3, PSA 78.94, QED 0.66