lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NC=CC2)c1
InChIKey: RPAWALKMDPRICC-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.47, ALogP 3.5, HBA 6, HBD 2, PSA 113.66, QED 0.65
Compound (SMILES): O=C(O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: QFHOLQBAXAKQJB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 497.53, ALogP 5.36, HBA 7, HBD 3, PSA 125.54, QED 0.28
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1
InChIKey: GSCMHCRMTMCNFO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 311.37, ALogP 2.53, HBA 5, HBD 2, PSA 79.36, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3F)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: RNJCIFCVQVTEFW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.58, ALogP 8.23, HBA 3, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZRDWRVYWGBIWDI-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of aplha MSH-induced cAMP activation after 45 mins
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 791.7, ALogP 1.48, HBA 6, HBD 9, PSA 220.11, QED 0.04
Compound (SMILES): NCc1ccnc(C(F)(F)F)c1
InChIKey: LETQLOMLPJORPB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 176.14, ALogP 1.56, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): O=C(O)[C@@]1(CO)NC[C@@H](O)[C@H]1O
InChIKey: XFLKWXKSLAVSRQ-KODRXGBYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Competitive inhibition of coffee beans alpha-galactosidase pre-incubated for 1 hr followed by p-nitrophenyl-alpha-D-galactopyranoside substrate addition by fluorescence detection based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 177.16, ALogP -2.87, HBA 5, HBD 5, PSA 110.02, QED 0.31
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1Cc1ccccc1
InChIKey: ORSLKVIRGRVLGJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.42, ALogP 2.18, HBA 9, HBD 1, PSA 113.22, QED 0.51
Compound (SMILES): c1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: FWWCYJLEODHGNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 3301 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.47, ALogP 4.37, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): CCNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: XNYLJVRIVSJYGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 517.94, ALogP 5.81, HBA 5, HBD 3, PSA 96.01, QED 0.37
Compound (SMILES): Cn1ccc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)n1
InChIKey: GICAIQRFKFERCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C
InChIKey: OHKRNOLZIOHQBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cnc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)s1
InChIKey: SYPWQAWULYRCBC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 352.42, ALogP 2.8, HBA 8, HBD 1, PSA 91.74, QED 0.59
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)c(F)c(F)c2)cc1
InChIKey: GCXIQFYOGSTRFW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 605.98, ALogP 8.23, HBA 4, HBD 2, PSA 80.14, QED 0.14
Compound (SMILES): COc1ccc(F)c(N2CC[C@@H](COc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)C2)c1
InChIKey: UCQVDWCTFVSWTD-ZHALLVOQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.5, ALogP 4.97, HBA 5, HBD 1, PSA 62.24, QED 0.52
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1ccncc1)C3
InChIKey: QTFHBRSCMGHNIC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.99, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): N#Cc1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: JFMZGJXHSLNKAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 328.95, ALogP 3.19, HBA 3, HBD 0, PSA 54, QED 0.7
Compound (SMILES): Clc1ccc(-c2ccnc3nccn23)c(Cl)c1
InChIKey: ICJWTLDGCDMHIK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC1Cc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)cc2CN1c1cncnc1
InChIKey: GCCXSOBNEILODC-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 524.59, ALogP 4.45, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1)c1ccc2cccnc2c1
InChIKey: LBFSZNSJAYYBKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.61, ALogP 3.55, HBA 6, HBD 3, PSA 111.63, QED 0.33
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(NCC(F)(F)F)cc2)cn1
InChIKey: VDNSLSLDVQPTPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.44, ALogP 4.4, HBA 7, HBD 2, PSA 88.75, QED 0.26
Compound (SMILES): COc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: DRNCSPJAWMPTLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 206.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 359.41, ALogP 1.33, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(Oc3cccnc3)cc2)n1
InChIKey: AQCBFOMICVGUAN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 441.42, ALogP 4.74, HBA 8, HBD 0, PSA 93.39, QED 0.42
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(N3CCNCC3)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DYLWNRXMAOSPLT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.96, ALogP 5.23, HBA 6, HBD 2, PSA 94.46, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: MWJJGNYTFWXXMM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.28, ALogP 3.54, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(Br)cc12
InChIKey: QJJGEKIKVXTVJR-RCCKNPSSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.2, ALogP 4.7, HBA 4, HBD 1, PSA 58.62, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: GPDICWJXBQZXCY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 14.53 nM (pChEMBL 7.840000152587891)
Descriptors: MW 356.86, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCCCC4)cc3)c12
InChIKey: YUPBHYDNMOPCTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.44, ALogP 4.39, HBA 3, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccncc1-c1cccc(F)c1
InChIKey: JLBVXYJJNQMHBK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.26, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): c1coc(-c2nnc(-c3ccc4ccccc4c3)c3nocc23)c1
InChIKey: PNWFPXSMXAXOJV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 313.32, ALogP 4.7, HBA 5, HBD 0, PSA 64.95, QED 0.47
Compound (SMILES): CC1=C(CO)Oc2cccc3c2c1cn3S(=O)(=O)c1ccccc1
InChIKey: GMSIWIKTSBRYGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.39, ALogP 2.99, HBA 5, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FXCUPXUMKAMXIS-PCCBWWKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Wistar rat brain membrane after 1 hr by microbeta scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 523.59, ALogP -0.89, HBA 6, HBD 7, PSA 203.73, QED 0.15
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: OBLWLENBNRYSCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.5, ALogP 4.21, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)N
InChIKey: DIFGSGNUHRNWPK-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.49, ALogP 3.42, HBA 5, HBD 3, PSA 98.44, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2nc(OC)ccc2[nH]1
InChIKey: RIJSSXVSJSKJSR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.41, ALogP 2.48, HBA 7, HBD 2, PSA 106.2, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: JXXDYAJTAZFQPO-VGOFMYFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in HEK293 cells after 9 mins by patch clamp method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 444.51, ALogP 4.02, HBA 4, HBD 2, PSA 78.67, QED 0.46
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: CKAZLPSHMQDEHE-OYPUMOIUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 670.84, ALogP 5.17, HBA 11, HBD 2, PSA 127.47, QED 0.3
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCC(N4CCCC4)CC3)cc2N1
InChIKey: KKRQTLZLQIANNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.5, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: PLFAVVBJYCHLRJ-WPOPAZNLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.53, ALogP 2.88, HBA 5, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)O3)cc1
InChIKey: FCHMGDNYFLHAST-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 444.45, ALogP 4.67, HBA 8, HBD 1, PSA 116.48, QED 0.45
Compound (SMILES): CCCc1nc2cc(-c3ccc(OC)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DZIBLIXIWLIYBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.58, ALogP 7.08, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC.O
InChIKey: QBYYXIDJOFZORM-IKGOIYPNSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CSc1nc(NCc2ccccc2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: PWYVDKFGQPXXFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.96, ALogP 5.75, HBA 5, HBD 1, PSA 42.74, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1
InChIKey: FEDFOEKCBTVZDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 4.42, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4cccc(F)c4)CC3)cc2F)ncn1
InChIKey: SBKPQOZMPZEHTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 2279 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.4, ALogP 3.49, HBA 6, HBD 3, PSA 119.23, QED 0.52
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(C(=O)O)cc2sc(N3CC=CCC3)nc12
InChIKey: GCQXBDBBBMJKGR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.44, ALogP 3.01, HBA 7, HBD 2, PSA 108.55, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(CCc2nc(NCCN)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: XUGYWEWLXWXJNX-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.5, ALogP 2.81, HBA 7, HBD 4, PSA 130.23, QED 0.45
Compound (SMILES): Cl.NCc1ccnc(Oc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIKey: FPKWXZXFSKOCNZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): O=C1NC(=S)N2C(=O)C3Nc4cc(Cl)cc(Cl)c4C3C=C12
InChIKey: XUIHLAZYWIQDIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.19, ALogP 2.01, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KYIZIDOGSHFMBO-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.54, ALogP 5.85, HBA 4, HBD 1, PSA 62.66, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cn3ccnn3)c2cn1
InChIKey: IHEDUPSAYQMLJB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.45, ALogP 3.39, HBA 6, HBD 2, PSA 97.62, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]ccc23)c1
InChIKey: RWDOZZPKEZJESZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CNCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O.Cl
InChIKey: LBSBZVYENDIQMQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 547.73, ALogP 7.23, HBA 5, HBD 1, PSA 60.83, QED 0.19
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: MRMHSCGLBLHMGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.35, ALogP 5.83, HBA 5, HBD 1, PSA 55.11, QED 0.36
Compound (SMILES): CC(C)[C@@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: DDAGGHIDQSHQBU-VSGBNLITSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.58, ALogP 5.81, HBA 7, HBD 3, PSA 135.5, QED 0.27
Compound (SMILES): COc1cnc2cccc(CCNC(N)=O)c2c1
InChIKey: JMNLXLSMWZSURY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 245.28, ALogP 1.45, HBA 3, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): CCS(=O)(=O)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O.[Na+]
InChIKey: OSTMNYNAJLDBOS-ZEOHCEFUSA-M
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to human IgG1-fused Siglec-7-Fc assessed as inhibition of Siglec-7-Fc binding to RBC preincubated for 10 mins followed by RBC addition measured after 20 mins by FACS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 661.73, ALogP 0.12, HBA 12, HBD 6, PSA 222.43, QED 0.12
Compound (SMILES): Cc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIKey: NGVAJGDSQBBJLJ-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 3487 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.3, ALogP 2.87, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)c2cc[nH]c2n1
InChIKey: QBMBJIHEDJOOIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.32, ALogP 0.85, HBA 5, HBD 3, PSA 127.75, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UQDKCJOIUBVSRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 2 to 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 651.79, ALogP 5.89, HBA 8, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: PIMQIFICFAEGDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 618.73, ALogP 5.68, HBA 9, HBD 1, PSA 108.7, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIKey: GLXGGCNHVXMWIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 377.32, ALogP 3.14, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCCN)ccc31)OCO2
InChIKey: DKRMKDLKTIKQIE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.59, ALogP 3.15, HBA 10, HBD 3, PSA 167.47, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KQRDIJJCEPLGDK-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC3CN(c4nc5cc(Cl)ccc5o4)CC32)c1
InChIKey: SBLUXTRIVHCWDF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(N)=O)n[nH]c2c1
InChIKey: MSKMVINDTCVTEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 281.31, ALogP 2.6, HBA 3, HBD 3, PSA 92, QED 0.69
Compound (SMILES): CC(CCN(C)CC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
InChIKey: JMZCLSRQFRYKPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 412.02, ALogP 6.23, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
InChIKey: NABLDJAKXWEMDU-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 450.45, ALogP 2.6, HBA 7, HBD 2, PSA 123, QED 0.61
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: SASDHNFECPGBSZ-BWSBVXSSSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of Rac1 binding to biotinylated DOCK2 (unknown origin) by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 4193.26
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
InChIKey: HYDKSBMYJRLINH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.59, ALogP 1.57, HBA 7, HBD 2, PSA 129.14, QED 0.45
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2ncc3cc(-c4cccc(Cl)c4)ccc32)cc1F
InChIKey: CLIVMYCPCGHQBF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.33, ALogP 4.83, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COC(=O)c1ccc(ON2C(=O)[C@@H](NC(=O)OCCCCC3CCCCC3)[C@@H]2C)cc1
InChIKey: JNTHKZLKQDKUNK-JXFKEZNVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.52, ALogP 3.84, HBA 6, HBD 1, PSA 94.17, QED 0.36
Compound (SMILES): N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
InChIKey: QBTUKQKTXYTWPD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.44, ALogP 3.36, HBA 7, HBD 1, PSA 82.39, QED 0.57
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccccc4C(F)(F)F)c3)nc2n(CCC)c1=O
InChIKey: XCWGHILEIACTDP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.48, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.42
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: OZJIFZZSQOBDCV-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIKey: OLBMBNBTOFHBSS-FLFKKZLDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 695.79, ALogP 6.91, HBA 9, HBD 1, PSA 134.3, QED 0.12
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5cccnc5)CC4)ccc3C)cc12
InChIKey: SQTVNAMLCMWNOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc3c(N)c4cc(O)ccc4nc3c2)cc1
InChIKey: FYURWBYCXHRHMC-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.38, ALogP 4.19, HBA 5, HBD 4, PSA 124.06, QED 0.39
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
InChIKey: NYSLPKXXILEKDL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 3.36, HBA 6, HBD 4, PSA 112.38, QED 0.41
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)CC1
InChIKey: XNCBZHNIYVATFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.51, ALogP 4.32, HBA 7, HBD 0, PSA 87.7, QED 0.3
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(Cl)cc4)CC3)cc2F)n1
InChIKey: LFZLCCMRBLGQTN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 441.85, ALogP 4, HBA 6, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): CS(=O)(=O)[O-].O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GBBQRIPKVMMHGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by substrate addition and measured after 5 mins using S-butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.62, ALogP 5.78, HBA 3, HBD 3, PSA 69.56, QED 0.1
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RMPNNJSYICOFTF-PRQZJMEUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to F2a (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 657.07, ALogP 4.42, HBA 10, HBD 4, PSA 181.7, QED 0.2
Compound (SMILES): CC1CN(C/C(=C\c2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: OJHAXBSNZUZBEC-DEDYPNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.53, ALogP 3.28, HBA 4, HBD 3, PSA 89.87, QED 0.6
Compound (SMILES): Cc1[nH]c(-c2ccccc2N)c2c1C(=O)CCC2
InChIKey: IPQGUMYPDJKXTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 240.31, ALogP 3.09, HBA 2, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): Cc1cc2nc(-c3cccc([N+](=O)[O-])c3)c(=O)n(Cc3ccccc3)c2cc1C
InChIKey: DTRGKVZXGWAEKQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.64, HBA 5, HBD 0, PSA 78.03, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: UKZSHHHAVAKCOP-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 387.45, ALogP 2.64, HBA 7, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): CO[C@H]1OC(=O)c2c(O)cc(C)c3c4c(c(O)c1c23)[C@]12COC(=O)c3c(O)cc(C)c(c31)C(=O)[C@H]4[C@@H]2OC(C)=O
InChIKey: NWENUAFOGFOKSZ-DOKWLWSOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 546.48, ALogP 3.07, HBA 11, HBD 3, PSA 165.89, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)c1c(NC(=O)C(F)(F)Br)sc2c1CCC2
InChIKey: PHFGVFMIKPIXDX-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 499.26, ALogP 5.31, HBA 4, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCCCCCc1c(C(=O)COCC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: KVJBBDHLTWTUGO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.86, ALogP 4.24, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): Clc1ccccc1OC[C@@H]1CCCN1c1ncnc2[nH]cnc12
InChIKey: YJVSNGVKQCPVFF-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.79, ALogP 3.05, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cccs1
InChIKey: SZLVXBHXCXQAMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 225.36, ALogP 3.14, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: CNSDTCWENQOPHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.83, ALogP 5.23, HBA 3, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): CC(=O)c1csc(-c2cnc(CC(C)C)c(CN)c2-c2ccc(C)cc2)n1.Cl.Cl
InChIKey: XRNGBORANBUBRG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 379.53, ALogP 5.04, HBA 5, HBD 1, PSA 68.87, QED 0.61