lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5cccc(Cl)c5)nn4)cc3)c2cc1OC
InChIKey: BQZNFVIUNUBULH-FJEPWZHXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition further incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.97, ALogP 5.43, HBA 9, HBD 2, PSA 124.78, QED 0.2
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: OXCYJIKKVMXIOQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 362.43, ALogP 2.64, HBA 7, HBD 1, PSA 99.35, QED 0.72
Compound (SMILES): CC(/C=C/C=C1/C=C(c2cccnc2)CCC1)=C\CN
InChIKey: VSPSEURIDFORMN-LOYRPECYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 4.04, HBA 2, HBD 1, PSA 38.91, QED 0.84
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CCN3CCCC3=O)n([C@H]3CCCNC3)c2n1
InChIKey: ZBDOWEVFNJGWQW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.33, ALogP 2.34, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): Cc1ccc(-c2c(C)nn(-c3ccc(CN)cc3)c2C)cc1F
InChIKey: GTQGWXWIKWPACK-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCOc4nonc4OCc4ccccc4)cc3)cc1)CC2
InChIKey: GOJBPISHGSTDKK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 593.68, ALogP 6.35, HBA 9, HBD 0, PSA 88.31, QED 0.14
Compound (SMILES): CCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3ccccc3)nc12
InChIKey: AKISCYHRJRBFFV-OUKQBFOZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells preincubated for 1 hr followed by LPS-stimulation and measured after 6 hrs by fluorescence based assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.46, ALogP 4.31, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: LCMSWGVHKJDKHX-ZFWCQMGFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin) using Ac-QGRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3517.98
Compound (SMILES): NC(=O)c1ccn(-c2cccc(NC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: GSQCUNURQNCAGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.53, ALogP 2.52, HBA 5, HBD 3, PSA 95.63, QED 0.53
Compound (SMILES): CCCNc1nc(-c2c[nH]nc2C2CC2)nc2cnccc12
InChIKey: KKGRCCDUQXTEPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 294.36, ALogP 3.11, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: IRFKCTPXKQDFLD-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 356.81, ALogP 4.02, HBA 3, HBD 2, PSA 71.33, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(C3CCCCC3)CC2)cc(C(C)(C)C)c1O
InChIKey: NOKSXUFKNZCBOH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.71, ALogP 6.42, HBA 4, HBD 1, PSA 39.6, QED 0.57
Compound (SMILES): CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cc1
InChIKey: JFADSHGYWDAWND-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.87, ALogP 3.77, HBA 6, HBD 2, PSA 93.62, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC3CC3)c2)[nH]1
InChIKey: NKLWOXYCZYGEQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.45, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIKey: GVDPRHQZXDNCJG-QMMMGPOBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 28170 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.23, ALogP 1.28, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): Cc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
InChIKey: NPQIVNMWNVQKES-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 260.34, ALogP 4.55, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cccnc1
InChIKey: AFQHFFOZYNIEDF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 231.3, ALogP 2.39, HBA 3, HBD 0, PSA 45.56, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LWMHCZSKDCBUJI-PLAJYJEJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.902 nM (pChEMBL 9.039999961853027)
Descriptors: MW 3730.23
Compound (SMILES): Cc1cc(Oc2nccn3ccnc23)ccc1-c1c(C)ncc2nccn12
InChIKey: OYCVPQJTTXMMCY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.39, ALogP 3.85, HBA 7, HBD 0, PSA 69.61, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: PNRIPFQIIIJUQE-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.64, ALogP 4.61, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: OKONPLQXNKXWOJ-FQLPYIGMSA-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 (121 to 721 amino acids) expressed in CHO-E1a 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 768.79, ALogP 4.46, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): C#CCN1CCC(/C=C\c2ccccc2)CC1
InChIKey: WTYNLFJZCFEFLO-HJWRWDBZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 168.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 225.34, ALogP 3.05, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3C2)CC1
InChIKey: BVRQFYBVYHOVEQ-RHDGDCLCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1
InChIKey: WPAFXJRBUSFEDN-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 532.69, ALogP 5.96, HBA 4, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
InChIKey: WTPCVDMJSKOJKE-VXJMVHJBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 476.57, ALogP 1.65, HBA 8, HBD 3, PSA 133.66, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]5)ccc4c3)cc2[nH]1
InChIKey: ZFSLWZOHYKVMLI-WQIINBNLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 805.98, ALogP 7.78, HBA 8, HBD 5, PSA 186.67, QED 0.08
Compound (SMILES): Cc1n[nH]c2ccnc(N(C)C3CCCCC3)c12
InChIKey: MYURHMROBXQVCM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.34, ALogP 3.04, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CCCN(CCOc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: QJTVHRVMPIWRCK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 4.99, HBA 5, HBD 0, PSA 51.14, QED 0.43
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)c1
InChIKey: MEUYKBTYBNRUHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.55, ALogP 3.43, HBA 7, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): CCNC(=O)N1CCSC(c2ccccc2C)CC1
InChIKey: UHCNHDYNTUOJIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 610000 nM (pChEMBL 3.2100000381469727)
Descriptors: MW 278.42, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: HONXHUSIBHCYQH-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 599.81, ALogP 6.08, HBA 9, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1c(-c2ccccc2)nn2ncccc12
InChIKey: RKTQYONBPKLPEL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.56, ALogP 4.17, HBA 7, HBD 1, PSA 72.18, QED 0.35
Compound (SMILES): COc1cccc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4ccc(F)nn4)C3)s2)c1
InChIKey: SKUZHMFUXHGQQW-DYVFJYSZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.51, ALogP 2.49, HBA 10, HBD 2, PSA 114.39, QED 0.52
Compound (SMILES): COc1ccccc1COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UNPKTPYWRLSYLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.49, ALogP 2.85, HBA 5, HBD 2, PSA 107.72, QED 0.58
Compound (SMILES): CNC(=O)c1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: XFOSJPXJAOTWHD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.61, ALogP 2.68, HBA 6, HBD 3, PSA 130.15, QED 0.28
Compound (SMILES): Cn1cc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21
InChIKey: OZMMGQIVASFHMT-MGUFQOSJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 591.71, ALogP 2.67, HBA 5, HBD 3, PSA 112.54, QED 0.32
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccccc1Cl
InChIKey: YHJSTWTVQFIRCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)c2sc3c(c(C)cc4nc(C)nn43)c2N)cc1F
InChIKey: RJLCNZFAIKMUED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.45, ALogP 3.22, HBA 7, HBD 2, PSA 94.54, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
InChIKey: ZHNBKVNGLIQVFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.36, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: UUPBOPJHEGFLJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.55, ALogP 3.03, HBA 9, HBD 1, PSA 95.73, QED 0.49
Compound (SMILES): N#Cc1cnc(NC(=O)CCCOc2cccc(Cl)c2)s1
InChIKey: ZPCRELNDAGUJMQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.79, ALogP 3.47, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: DRIAFTYDAHWRDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.35, ALogP 4.95, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: LAJVZYBTMHGRQB-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.52, ALogP 3.16, HBA 8, HBD 1, PSA 109.78, QED 0.51
Compound (SMILES): O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-HJXMPXNTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1-n1ccnc1
InChIKey: JLUJWVALPVZBOU-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 333000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 188.19, ALogP 1.57, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCCC[C@@H]2C3)cn1
InChIKey: ROQYXPYWCLAQKK-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: VANORUOCOZTLIL-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 412.52, ALogP 2.97, HBA 5, HBD 1, PSA 84.3, QED 0.67
Compound (SMILES): C[C@H](C(=O)NC1COc2ccc(F)cc2C1O)c1ccccc1
InChIKey: BQSCKAGEIGVVHB-OGJQHXJOSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin)
Measurement: EC50 = 1.205 nM (pChEMBL 8.920000076293945)
Descriptors: MW 315.34, ALogP 2.54, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3[nH]nc4c3-c3ccccc3CC4)cc2)CC1
InChIKey: IGAKQNIIBBVQTF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.48, ALogP 3.67, HBA 4, HBD 2, PSA 47.19, QED 0.75
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CN2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: XDGUPYGVDWHXQP-XLLQASKESA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.44, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): COc1cccc(CCN2C=NC3C(=O)NC(Cc4ccccc4)=NC32)c1
InChIKey: VDGBXWCKYAESKO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.43, ALogP 2.05, HBA 5, HBD 1, PSA 66.29, QED 0.86
Compound (SMILES): Cn1nc(C2=C(c3cn(CCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: PXSMDYSKFFEFSC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 437.46, ALogP 2.39, HBA 8, HBD 1, PSA 99.63, QED 0.43
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3ccccc3C(F)(F)F)cc12
InChIKey: NFZWXCQYERVPEI-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.4, ALogP 4.45, HBA 6, HBD 1, PSA 88.75, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)C1C=C(c2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: ZXYJOMMJAJCOSB-OGFJDHTDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 595.55
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
InChIKey: IOCMJUXJUBZFSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.44, ALogP 3.63, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cn1cccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIKey: LEVPMQPHTKJABL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellular 2-HG levels was determined in cell lines expressing five different mutated IDH-1 proteins found in human cancers (R132H, R132C, R132G, R132L, R132S). The human fibrosarcoma cell line HT-1080 harbors a naturally occurring heterozygous IDH-1 R132C mutation. The human colorectal carcinoma cell line HCT 116 is wild type for IDH-1, but heterozygous mutations coding for IDH-1 R132H or R132C were introduced by knock-in into the endogenous IDH-1 gene locus. Finally, the human astrocytoma cell line U-87 MG is also wild type for IDH-1, but expression of five different mutated IDH-1 proteins was achieved by stable transfection.The parental HCT 116 line (colon) line does not produce high levels of 2-HG, but the variants used herein (X-MAN HCT-116 lines obtained from Horizon Discovery Ltd.) are engineered to knock-in a heterozygous mutation of either IDH-1 R132H or IDH-1 R132C. This recapitulates the cellular context in mIDH-1 cancer cells where there are both wild type and mutant IDH-1 subunits that together form a heterodimer that is responsible for the production of elevated levels of 2-HG. These modified lines can be used as models of IDH-1 mutant disease.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.76, ALogP 2.49, HBA 4, HBD 2, PSA 66.89, QED 0.78
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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=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: RTAIWUUFHGKSEG-WHYLHUEDSA-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2976.65
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](O)CC3)cnc2c1
InChIKey: JTCDGVJGFREGFH-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.36, ALogP 2.28, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)ccc1F
InChIKey: AAPTXMSGLFKNLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc(O)c1O
InChIKey: DXIRISFYPXAKKZ-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 384.43, ALogP 2.13, HBA 6, HBD 3, PSA 105.25, QED 0.7
Compound (SMILES): CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)c(F)c1
InChIKey: ILRGLUAABODDJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.32, ALogP 4.65, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1ccccn1
InChIKey: FNGDHPYZIOFVLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.33, ALogP 2.97, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIKey: IEXJAHHTWULZER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.53, ALogP 3.25, HBA 7, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): Cc1ccnn1-c1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: ZTRQBAJKNJVAJV-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)O)c1=O
InChIKey: VNQIDHNDEPDUTF-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): O=c1oc2ccccc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4ccccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: NUVVBMDSAGKGGC-PBGHOUHASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Competitive binding affinity to recombinant human galectin-1 after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside by fluorescence polarization assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 674.68, ALogP -0.02, HBA 15, HBD 6, PSA 218.72, QED 0.12
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)nc1
InChIKey: QJHZWIDASKQKDK-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.53, ALogP 5.9, HBA 6, HBD 1, PSA 80.24, QED 0.35
Compound (SMILES): Clc1cccc2c1nnn2CC1CC1
InChIKey: CTRBGGCEZRMSJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 207.66, ALogP 2.49, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCC1
InChIKey: CZQMPFCNIINMMC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 532.64, ALogP 5.25, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCSCC2)n1
InChIKey: FDNHHFKQNQYEFV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.57, ALogP 3.32, HBA 9, HBD 0, PSA 80.5, QED 0.36
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)c(Cl)c1
InChIKey: DMGHCKHRLCSCBM-LGJNPRDNSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.3, ALogP 6.61, HBA 5, HBD 0, PSA 52.03, QED 0.23
Compound (SMILES): COc1cc(Nc2ncnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: OGYXEJMRZBYWMY-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.34, ALogP 4.42, HBA 6, HBD 1, PSA 65.5, QED 0.71
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)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OZNJCNXUVIKKPE-XOXSPBJDSA-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 725.07, ALogP 9.16, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): O=C(N1CCC(c2ccccc2)CC1)N(c1ncccc1Cl)[C@@H]1CCCNC1
InChIKey: FHCHQKOUBAJEKD-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 398.94, ALogP 4.29, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-RUZDIDTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)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)C(N)=O
InChIKey: HAMULSSFNUAPQW-WEPGHRJFSA-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 2578.99
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: VXYPJGHKVFBNME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.48, ALogP 5, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIKey: CQLWXGXVWHPHPU-HVHKRRFMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.53, ALogP 3.69, HBA 5, HBD 1, PSA 77.56, QED 0.62
Compound (SMILES): O=c1c2c(F)ccn2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: SKZJHAACVHOCGG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.42, ALogP 2.63, HBA 8, HBD 1, PSA 97, QED 0.49
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(C)cc1C
InChIKey: DOEYFLZJSPVJQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 580.69, ALogP 5.65, HBA 9, HBD 1, PSA 109.61, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1C/C=C(\C)CCC2[C@H](C)C(=O)O[C@@H]2/C=C/1C
InChIKey: GYXQQENGZKKHNQ-DBMSJDPXSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as activation of 3 uM strychnine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.38, ALogP 3.17, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccccc1[N+](=O)[O-]
InChIKey: SGLOCNQLYFWWTN-YBFXNURJSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins before phosphorylated H2AX peptide substrate addition and further incubated for 40 mins by malachite green-based secondary phosphatase assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 368.37, ALogP 3.5, HBA 7, HBD 1, PSA 110.63, QED 0.4