lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CCC(F)F)cc21
InChIKey: KIABJJDMTANVKA-JOCHJYFZSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 493.55, ALogP 4.48, HBA 5, HBD 3, PSA 87.38, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(Oc3ccccc3)cc2)cc(O)c1=O
InChIKey: DROSFELJNWACJT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.39, ALogP 3.82, HBA 6, HBD 1, PSA 77.76, QED 0.7
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3ccc(O)cc3)cc21
InChIKey: CSMYMMDIUMRDRQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 3.19, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: KCXAIWOFYWMXOA-RHZCWOHVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 2584 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1674.97
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: YTLXXIDFSHWLQF-VRAYXWLRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 613.75, ALogP 7.17, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cnc(-c3cccc4[nH]ncc34)cn2)C1
InChIKey: DFXFOEDBVKMGNN-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 365.37, ALogP 2.24, HBA 6, HBD 2, PSA 110.59, QED 0.69
Compound (SMILES): C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
InChIKey: VKGFOARBHNYIEL-NSCUHMNNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 450.46, ALogP 4, HBA 5, HBD 2, PSA 97.11, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2CCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: VYPOZQXGEZGSAJ-MPEFJUCNSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.69, ALogP 1.81, HBA 7, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DQZLWWIPOBTVKR-SWPRIFSLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2648.05
Compound (SMILES): Fc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)cn1
InChIKey: RLEFUXSRFOZDJT-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 3.41, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Nc2c(-c3ccc4c(c3)CCCC4)c(=O)c2=O)c1
InChIKey: PVGQCRMYDHIXEH-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.41, ALogP 3.59, HBA 5, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNWLMMMHXDFXKP-ZOEGOAMBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.09772 nM (pChEMBL 10.010000228881836)
Descriptors: MW 1837.12
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC(=O)OCCCCCCCCCCCCCC)cc2)NC1=O
InChIKey: NJJSDXGHIZLBMY-LEKFDESKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1486.01
Compound (SMILES): COCCNc1nc(NCCc2ccc(F)cc2)nc2[nH]cnc12
InChIKey: PRIDHMLBVKXDRQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.37, ALogP 2.2, HBA 6, HBD 3, PSA 87.75, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1
InChIKey: KLNDWAAXAMYGRP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.4, ALogP 5.18, HBA 3, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): OC(Cn1ccnc1)CC12CC3CC(CC(C3)C1)C2
InChIKey: SBZBWOFKXKAGSH-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(O)c(F)c4)cc3s1)CCNC2
InChIKey: BRRCYORVEVENJT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.66, ALogP 4.75, HBA 8, HBD 4, PSA 95.51, QED 0.24
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1OC
InChIKey: URHAIHPRBSISPW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.49, ALogP 4.97, HBA 3, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): COc1ccc(N)c(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1
InChIKey: IXQIBBWXERJYOL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.59, ALogP 1.46, HBA 8, HBD 1, PSA 110.76, QED 0.55
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CC=C[C@H]1C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: LPIFHFRKYTXQQM-YFNVTMOMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 662.8, ALogP -3.05, HBA 9, HBD 11, PSA 311.96, QED 0.03
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccco1
InChIKey: WSADRJQHSLAUGY-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition GST-tagged recombinant HRAS G12V mutant (1 to 166 amino acids) (unknown origin) expressed in Escherichia coli C41(DE3) by SPR assay
Measurement: Kd > 370000 nM (pChEMBL 3.431999921798706)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccccc2Cl)n(C)c1=O
InChIKey: TYHBSNUYNBZCCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 1.89, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-OLZOCXBDSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SUVZXGBGMUZHQF-XRXAISLGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2902.48
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccncc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccncc1
InChIKey: KHZPPEBICACRIC-UNWJUUMBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 935.15, ALogP 10.06, HBA 10, HBD 2, PSA 150.38, QED 0.12
Compound (SMILES): CC[C@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIKey: YYQGUWHFXVXQOO-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.83, ALogP 2.77, HBA 7, HBD 2, PSA 95.87, QED 0.67
Compound (SMILES): COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: CINCZFVKQGREDH-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 542.44, ALogP 3.64, HBA 8, HBD 1, PSA 116.59, QED 0.32
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3cc(-c4cccnc4)cnc32)cc1
InChIKey: SHGSEVSADZEQSD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 393.45, ALogP 3.59, HBA 7, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccccc6Br)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MIFMLUWJVLICET-AVHNUOAGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 677.77, ALogP 9.02, HBA 3, HBD 4, PSA 111.56, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: ANILOGQJWDLRNS-USBNMEAXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 2430.91
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3ccc(-c4ccccc4)cc3)S2(=O)=O)C1
InChIKey: KUCUZQNRJSUIQF-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 2.28, HBA 4, HBD 0, PSA 67.65, QED 0.78
Compound (SMILES): Cc1cc(C)n2cc(CC(=O)N3CCn4c3nc3ccccc34)nc2n1
InChIKey: HALVAJAIDPIDJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.39, ALogP 2.29, HBA 6, HBD 0, PSA 68.32, QED 0.56
Compound (SMILES): C#CCNC1CCc2c(NCc3cccc(Br)c3)cccc21
InChIKey: QCCDRURSVOXTMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.28, ALogP 4.27, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: SKDOZGDYFCHONM-IEBWSBKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 582.55, ALogP 2.14, HBA 8, HBD 7, PSA 218.74, QED 0.04
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@H](CN[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: BWWSOKMEUMJPCJ-WELBPKCISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 184.15 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.57, ALogP 5.91, HBA 5, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3CC2C)c1
InChIKey: SSGKZTCZGHFIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.92, ALogP 2.89, HBA 6, HBD 1, PSA 91.09, QED 0.76
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: IVUDIWYRPBANNV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 385.82, ALogP 4.24, HBA 4, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): COC(=O)C(C)(C)CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: FMWZAPSTHKUJSK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.42, ALogP 4.1, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: TXNJDDLJOYIQCK-ZWKFSUMJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1556.84
Compound (SMILES): OC(c1cnc2scc(C#CC3CC3)n12)C1CCCCC1
InChIKey: JPXUIGVXUZADLG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 7153.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.43, ALogP 3.77, HBA 4, HBD 1, PSA 37.53, QED 0.86
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccc(O)c(F)c2)cc1
InChIKey: KWEGBFABGINGLE-FNORWQNLSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 267.26, ALogP 3.3, HBA 3, HBD 1, PSA 61.09, QED 0.69
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)cc1C
InChIKey: WJGXQVTUIDSRQL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.57, ALogP 6.37, HBA 5, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): Cc1cccc(C)c1C(=O)NCC(c1cnco1)N1CCC(F)(F)CC1
InChIKey: DKVVHGBDOCQCAB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins by Fluo-4 NW dye based tetra FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.41, ALogP 3.49, HBA 4, HBD 1, PSA 58.37, QED 0.88
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CCCC4)c3c2)ccc1F
InChIKey: UTCTYCLIJAXLMT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 337.4, ALogP 3.77, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN(C(=O)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIKey: GTEDDTCTGWKBMH-AATRIKPKSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.41, ALogP 0.37, HBA 6, HBD 1, PSA 126.69, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WBPLNTUEZMVJHL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.46, ALogP 1.91, HBA 6, HBD 1, PSA 107.67, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: CNZBEMAMJJVIBN-QEGGNFSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 775.65, ALogP -0.72, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): c1ccc(COc2ccc(CCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2ccccc2)cc1
InChIKey: FASSBLFMDOWSAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.67, ALogP 7.93, HBA 4, HBD 1, PSA 43.38, QED 0.21
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(CO)cccc3s1)CCNC2
InChIKey: CLARJMAGTGTWSY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 446.6, ALogP 2.73, HBA 8, HBD 4, PSA 95.51, QED 0.38
Compound (SMILES): CCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1
InChIKey: NIQXEVVRDTYZBT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.49, ALogP 3.2, HBA 8, HBD 2, PSA 137.36, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: ZVUCUPXRODDVIK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.62, ALogP 2.67, HBA 8, HBD 1, PSA 85.27, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: HXVYLKIKSIXQSO-IZZDOVSWSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.41, ALogP 4.6, HBA 4, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: MQOUTWWGQSEUCT-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.53, ALogP 6.08, HBA 3, HBD 0, PSA 43.37, QED 0.27
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LFEKWFNNUUKRGN-OETNSKAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 668.02, ALogP 10.04, HBA 4, HBD 2, PSA 92.7, QED 0.12
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCN(C#N)C1
InChIKey: XQEFAFBXFYSLKT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.19, ALogP 3.01, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)n2cncc2c1=O
InChIKey: QXZBKUFEQPBGMJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 338.37, ALogP 1.17, HBA 6, HBD 0, PSA 68.84, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CCCC1
InChIKey: SATVZEMHPMAAGS-CQSZACIVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 35180 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.39, ALogP 2.14, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Brc1ccc(Cn2c(CC3CCCC3)nc3ccccc32)cc1
InChIKey: RJESFINKABJEPB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 369.31, ALogP 5.58, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): COc1cc(-c2nc(C)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: IYRZINMQJOGXNZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.35, ALogP 3.77, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2F)cc(-n2cccn2)c1
InChIKey: ROFFEWNSOZIBCR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): COc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: VNTGSQXECMTAGV-DCYPJBMNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 725.11, ALogP 4.57, HBA 6, HBD 4, PSA 142.7, QED 0.13
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(N4CCOCC4)CC3)n2)cc1
InChIKey: HBIBXIPSNUTYOO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 508.67, ALogP 4.17, HBA 8, HBD 1, PSA 66.41, QED 0.55
Compound (SMILES): COc1cc2c(cc1O)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: JTIDLYYTBZEHGF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): O=C(O)/C=C/c1cc(NC(=O)CCc2ccccc2)cc(-c2cccc(CO)c2)c1
InChIKey: SSUFRJNUGOYRHF-ZRDIBKRKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.46, ALogP 4.52, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CCOc1c(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)cnn1C
InChIKey: OISJZZMHILMWNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.49, ALogP 3.66, HBA 8, HBD 1, PSA 105.3, QED 0.55
Compound (SMILES): CSc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: DZFJDDMBLJXLJL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 246.33, ALogP 3.75, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COCCNc1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: BEQYRUOOCAHDEO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 496.38, ALogP 3.66, HBA 7, HBD 4, PSA 131.68, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c[nH]1
InChIKey: GRTZLJHHWOFUNI-GJPQJNHISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 586, ALogP 6.49, HBA 6, HBD 3, PSA 125.65, QED 0.24
Compound (SMILES): Fc1ccccc1-c1cnc2ncn(Cc3ccc4ncccc4c3)c2n1
InChIKey: KXKJJTRMNHZLMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 24.59 nM (pChEMBL 7.610000133514404)
Descriptors: MW 355.38, ALogP 4.23, HBA 5, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCN(C)C)CC4)cc3n2)cc1Br
InChIKey: UFUNYHNBSBQANM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.46, ALogP 3.85, HBA 7, HBD 0, PSA 45.48, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cc(-c2ccccc2)c(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIKey: AQOXPCVLOWHDHY-DEOSSOPVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.66, ALogP 5.04, HBA 4, HBD 5, PSA 128.3, QED 0.11
Compound (SMILES): CCc1cc(O)ccc1-c1cc(NS(=O)(=O)CC)c2cn[nH]c2c1
InChIKey: CHCHPWIXBXXYRP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.42, ALogP 3.26, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)nc3[nH]nc(-c4ccc(C)cc4)c23)cc1
InChIKey: SKSXIJPDLTUJGI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.41, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(CCCOCC2CCC2)CC1
InChIKey: JFVGNUMQELSTQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor stably expressed in CHOK1 cells after 60 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.89, ALogP 3.3, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccccc3[N+](=O)[O-])nc2n1
InChIKey: GBESCTDDESZRRM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.59, ALogP 4.13, HBA 10, HBD 1, PSA 104.73, QED 0.23
Compound (SMILES): CCC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: HNNNBQRQVSWEOK-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.47, ALogP 2.36, HBA 6, HBD 3, PSA 90.23, QED 0.72
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: RXTVOYCMZPRFRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.55, ALogP 3.07, HBA 5, HBD 2, PSA 105.39, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(C)c1
InChIKey: NMNZXBQGAZNVEO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.42, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4cc(OC)c(OC)c(OC)c4)cc3)ncc2F)c1
InChIKey: YHTXMDHCQIIYGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 664.79, ALogP 6.44, HBA 11, HBD 4, PSA 127.89, QED 0.06
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1C1CC1
InChIKey: BCIVBKRJAPKBCT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.31, ALogP 2.95, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2C(F)(F)F
InChIKey: DOTMKDSJHOLCPN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 4.73, HBA 5, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cn2)nc2c1C[C@@H]1COCCN21
InChIKey: KUZSBKJSGSKPJH-VXGBXAGGSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CC(C)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: PXRSGEZVSDEGOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 293.33, ALogP 3.97, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: SJBZIQQAFDJSHS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): CCc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1
InChIKey: VJEHNGRJRSDSME-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.52, ALogP 5.16, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: WREYIHKXCVYUNM-WKAQUBQDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured after 18 to 24 hrs by HRP based luminescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 561.64, ALogP 6.88, HBA 4, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): CCC(=O)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: RMCRWDVUMNLLIR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.55, ALogP 5.92, HBA 5, HBD 2, PSA 92.15, QED 0.32
Compound (SMILES): CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: SWTFDYDHJOAIGL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.61, ALogP 5.49, HBA 7, HBD 4, PSA 135.44, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3c(=O)ccoc3c2)cc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: WOJSAOQLOVBRIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1c(-c1cccc(Cl)c1)cn2Cc1ccc(Cl)cc1
InChIKey: LJHZMLXPYMJZPI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 458.35, ALogP 3.91, HBA 6, HBD 1, PSA 69.16, QED 0.48
Compound (SMILES): CCCn1c(SCc2ccc(C(C)(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: YHLXXXBDSIMOKI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate after 30 mins in presence of FAD by amplex red reagent based fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.52, ALogP 3.42, HBA 6, HBD 1, PSA 72.68, QED 0.68