lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(Cl)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: WMKFJDQPAVKQAQ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.84, ALogP 3.79, HBA 5, HBD 0, PSA 64.31, QED 0.45
Compound (SMILES): Clc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: QCQQQZSWJWFIFV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha-1a adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.94, ALogP 4.67, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): O=C(Cc1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: WPZCNAVAWRYPHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 912.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.57, ALogP 2.66, HBA 6, HBD 3, PSA 118.63, QED 0.25
Compound (SMILES): CCC/C=C/C=C/CCc1cc(O)cc(O)c1C(=O)O
InChIKey: KTMVZSURHPMBJF-YTXTXJHMSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of PTPLAR (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.33, ALogP 3.64, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: HSUSGNHXWPKNKW-FSJBWODESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.43, ALogP 5.55, HBA 8, HBD 2, PSA 92.41, QED 0.18
Compound (SMILES): COc1ccc(COc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)cn1
InChIKey: KSFORQNIMBTFKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 472.44, ALogP 5.49, HBA 6, HBD 0, PSA 61.54, QED 0.33
Compound (SMILES): COCCOCCNC(=O)CCCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12
InChIKey: XVCFFNKOIUPASX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotinylated PIP2 as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 721.22, ALogP 4.54, HBA 12, HBD 3, PSA 172.3, QED 0.11
Compound (SMILES): Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl
InChIKey: VJODJXMSNZNVSM-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hrs by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.24, ALogP 4.43, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: RYLXNAXEVZRZSL-XCVCLJGOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 336.8, ALogP 2.64, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: RTAFIPPKROYDAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.98, ALogP 5.01, HBA 6, HBD 0, PSA 74.6, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O
InChIKey: AQBAEXVPMJRMEK-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.44, ALogP 3.87, HBA 6, HBD 1, PSA 68.23, QED 0.73
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)C2CC2)C1
InChIKey: MTOTZFYSBUUQKR-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 320.42, ALogP 1.75, HBA 5, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4F)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: LYGFIBVCLNVGKS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.55, ALogP 3.85, HBA 6, HBD 1, PSA 87.12, QED 0.42
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat strriatum after 15 mins by liquid scintillation counting method
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Fc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1Oc1ccnc(C2CC2)c1
InChIKey: LIULOGPHLPGDQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.9, ALogP 6.21, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): CC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: WDZMYKJOFRYQQR-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 581.56, ALogP 3.58, HBA 9, HBD 2, PSA 136.97, QED 0.37
Compound (SMILES): CN1c2ccccc2C(n2cnc([N+](=O)[O-])n2)c2ccccc21
InChIKey: BXCCXTDSMCMRCX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.31, ALogP 2.91, HBA 6, HBD 0, PSA 77.09, QED 0.54
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1
InChIKey: NPPPTMLOQIOPSM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccccc1
InChIKey: CEDLTEINBRKAJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.45, ALogP 5.32, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Clc1cnccc1-c1c[nH]c2cnccc12
InChIKey: FAGCWSSKPXDDJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIKey: FFEKCOLWYTZFSP-RBISFHTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.58, ALogP 5.94, HBA 4, HBD 1, PSA 62.66, QED 0.49
Compound (SMILES): Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1
InChIKey: UZAODBKXRMVTKP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 531.62, ALogP 4.18, HBA 8, HBD 3, PSA 154.19, QED 0.28
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: SCUZHSPGCIXUKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 332.4, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: OEOARPDKGPPHKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.57, ALogP 4.46, HBA 3, HBD 2, PSA 65.2, QED 0.51
Compound (SMILES): NCc1c(-c2ccccc2)c(C(=O)O)c2ccccn12
InChIKey: VMUJASMKVZSIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 preincubated for 5 mins followed by arachidonic acid substrate addition by colorimetric enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 2.76, HBA 3, HBD 2, PSA 67.73, QED 0.77
Compound (SMILES): NCc1cccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: MUQGXMRSNYTSLA-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(C)C)cc2F)c(C)n1
InChIKey: VZKZTIZJJDKWCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.53, ALogP 6.42, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: YRXSFTWVLJOCAJ-PXNSSMCTSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CC2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: OTQUQELEODAVON-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.44, ALogP 2.77, HBA 4, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): Cn1nnc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O
InChIKey: NXUMKDNIMSUOBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.39, ALogP -1.56, HBA 9, HBD 2, PSA 154.34, QED 0.54
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl
InChIKey: BNPXLHOIICOUNR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: CKPDPPZRMSOYJQ-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.3, ALogP 5.52, HBA 5, HBD 2, PSA 62.45, QED 0.54
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RUDKTTVMPVEEGS-BJMVGYQFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 113.05, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
InChIKey: NRGUFSUZRVPWQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3[nH]ccc3c2)c1)c1ccccc1
InChIKey: DOJMMERTORDDRM-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.95, ALogP 6.4, HBA 4, HBD 4, PSA 81.17, QED 0.24
Compound (SMILES): CC(=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](CCCNC(=N)N)C(=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](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBCZAOGMEUMIQZ-OXENOOMASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 2518.98
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: GZSNGNPLURZQGM-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): N#C[Se]Cc1cccc(C[Se]C#N)c1
InChIKey: RCCGBCGNACEUJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.11
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1
InChIKey: ZJTPBBJGTXYTGN-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat PK-tagged GPR40 expressed in human U2OS cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 575.69, ALogP 4.99, HBA 8, HBD 1, PSA 120.09, QED 0.19
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CN1c2ccccc2C(n2cncn2)c2ccccc21
InChIKey: HAFYMZVHLNXUIY-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.32, ALogP 3, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)C(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: WHUBJUBXRGBARJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)n2cnc3ccccc32)cc1
InChIKey: SHNPPRYEYYZNRR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of acid ceramidase in human G361 cells using fluorogenic substrate Rbm-14-12 preincubated for 2 hrs followed by substrate addition measured after 3 hrs by fluorogenic assay
Measurement: IC50 = 928.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 265.32, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: UFVQMJNACIVNSS-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.91, ALogP 2.96, HBA 5, HBD 2, PSA 74.07, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2cncc(F)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: QAJYZVCUZHBDBT-AFMDSPMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.51, ALogP 5.46, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CCOc1ccc(Br)c2c1B(O)O[C@@H]2CN
InChIKey: SRLJPXAJFYRCBS-MRVPVSSYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of cytoplasmic LeuRS in human HepG2 cells assessed as reduction in protein synthesis preincubated for 48 hrs followed by L-[14C]leucine addition measured after 3 hrs by liquid scintillation counting analysis
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 285.93
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Br)ccc3c2=O)c1
InChIKey: UEQQBRZTULTLEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): Cc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)sn1
InChIKey: AVNUHUISPNHKBL-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells at -70 mV holding potential after 6 mins by whole cell patch clamp Qpatch method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.55, ALogP 2.98, HBA 7, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(F)ccc3c2=O)c1
InChIKey: RGEKCZDYWMGORO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)C1
InChIKey: NBJPFMDWXKYTQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 μL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 μL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30° C. for 35 minutes. Subsequently 4.5 μL per well detection mix (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 3 nM Eu-labeled anti-His6 antibody, 21 nM streptavidin-allophycocyanin) were added. After 35 minutes incubation at 30° C., plates were measured in a Perkin Elmer EnVision multilabel reader. Concentrations causing 50% inhibition (1050 values) were determined from percent inhibition values at different compound concentrations by non-linear regression analysis.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.01, ALogP 4.16, HBA 7, HBD 0, PSA 89.15, QED 0.41
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1
InChIKey: XDFKWGIBQMHSOH-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of HMGB1 binding to human RAGE domain V expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 327.86, ALogP 5.32, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: KOVUQUXRMIAWMX-WNJJXGMVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A expressed insect sf9 cells by radiometric assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 746.64, ALogP 5.31, HBA 9, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): O=C(OCCF)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: YBQFMGUWXJJOBE-OWOJBTEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]pentazocine from sigma2 receptor in Sprague-Dawley rat liver membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.93, ALogP 5.45, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: SQGHWOMLSGMJQF-KNQAVFIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 449.54, ALogP 3.3, HBA 8, HBD 5, PSA 119.4, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: WKDIVCXCWMVLPY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.33, ALogP 4.51, HBA 4, HBD 2, PSA 92.05, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(C)C(=O)C4)c3)c2c1
InChIKey: VOBPFWQIRFFCBS-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 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.44, ALogP 2.69, HBA 5, HBD 1, PSA 74.35, QED 0.77
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21
InChIKey: JJGHZALDUUMGCU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.27, ALogP 3.59, HBA 5, HBD 0, PSA 64.31, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUMVVBYPWGEYJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 545.57, ALogP 3.84, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): N#Cc1c[nH]c2ncccc12
InChIKey: MUCWDACENIACBH-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 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 2702 nM (pChEMBL 5.570000171661377)
Descriptors: MW 143.15, ALogP 1.43, HBA 2, HBD 1, PSA 52.47, QED 0.61
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)n2C)c1
InChIKey: RHFRJOMKPVPGGP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.43, HBA 7, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2Cl)cc1
InChIKey: VPZLUFUXSWACCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VLAOLJRMDZJSLN-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 413.4, ALogP 0.03, HBA 13, HBD 3, PSA 162.06, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccsc12
InChIKey: UCBQBGKYOOSEBV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: ZPFUXSSYYGHHJE-HMPUUVGBSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1570.01
Compound (SMILES): CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1
InChIKey: NJCVMTGRSCLQAB-FQXDTITESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.59, ALogP 3.09, HBA 5, HBD 1, PSA 65.7, QED 0.76
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCC(F)(F)F)cc1
InChIKey: TZMYHVSAIPQPEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 541.4, ALogP 6.62, HBA 5, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIKey: WDXUYQTYTRACEI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.59, ALogP 4.75, HBA 8, HBD 3, PSA 140.2, QED 0.28
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(C3CC(O)=Nc4[nH]nc(C)c43)cc2)c1
InChIKey: KVBOCAZZUXCBCJ-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 393.42, ALogP 4.93, HBA 3, HBD 4, PSA 102.4, QED 0.51
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: FRMYHFABGOUZJS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as substrate pretreated for 10 mins followed by substrate addition measured every minute for 15 mins in presence of NADP+ by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 348.45, ALogP 4.74, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BMHLIYLAFZGSSP-LTHYPCQCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed as induction of RlucII-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1705.97
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2Cl)c1
InChIKey: FOVUYWGGUYNFBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of slow inactivated rat NaV1.7 at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.85, ALogP 6.74, HBA 3, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12
InChIKey: OLMHRSLUDJARDO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver microsomes CYP1B1 expressed in Escherichia coli DH5alpha coexpressing NADPH-P450 reductase using 7-ethoxyresorufin O-deethylation as substrate in presence of NADPH by UV absorbance analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.32, ALogP 2.81, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21
InChIKey: VXXXPCKZPJGNGK-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: JNNSOGDGPPJJGF-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: SWRJANJAYCBSIK-VQIMIIECSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(CC6CC6)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: MQQWUSICUOGGBD-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.61, ALogP 3.67, HBA 7, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: PBRTXVPCMZIRCX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.53, ALogP 1.04, HBA 5, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: SWKNMXYCUSMXEK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 619.55, ALogP 8.07, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccc(F)cc3c2=O)c1
InChIKey: GEYCFAWJGOLHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(F)c3O)cc12
InChIKey: VVMFTDMSORZANW-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: SJXNPGGVGZXKKI-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced GREB1 mRNA expression after 24 hrs by TaqMan assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.47, ALogP 7.41, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCOCCCCc2ccccc2)C1
InChIKey: HEHAZZLOEUQBDS-MUUNZHRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.72, ALogP 6.11, HBA 5, HBD 1, PSA 48.19, QED 0.23
Compound (SMILES): O=C(NCCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GCCXQFZGJUSAIT-UGKGYDQZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52