lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)c(C)c1
InChIKey: UUWFDCTXJRXCMT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.43, ALogP 3.94, HBA 6, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)c1
InChIKey: OQGAXKQYQAYFPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.44, ALogP 3.68, HBA 6, HBD 0, PSA 77.69, QED 0.64
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc(O)c4c(-c5ccc(Cl)cc5)csc4n3)CC2)cc1
InChIKey: FYSOLOBOMJZVJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.97, ALogP 4.75, HBA 7, HBD 2, PSA 72.72, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)N2CCC(c3ccncc3)CC2)cc1
InChIKey: OIGGFXDTANXGID-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.51, ALogP 3.85, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3n2)o1
InChIKey: GNIYRKVGNKCNDD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.51, ALogP 4.31, HBA 5, HBD 1, PSA 92.51, QED 0.5
Compound (SMILES): NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: UIMOJFJSJSIGLV-JNHMLNOCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.41, ALogP -2.88, HBA 12, HBD 5, PSA 253.9, QED 0.11
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78
InChIKey: YXBUQQDFTYOHQI-UHFFFAOYSA-N
Target: Thioredoxin reductase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0J5
Assay: Inhibition of rat liver mitochondrial TrxR2 by spectrophotometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.45, ALogP 4.26, HBA 9, HBD 7, PSA 175.75, QED 0.12
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1
InChIKey: KSOVGRCOLZZTPF-QMKUDKLTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.55, ALogP 2.51, HBA 7, HBD 3, PSA 99.41, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of N-terminus peptide (DYKDDDD)-tagged HER4 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: NHVJQLRLGGPUJY-KRWDZBQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.57, ALogP 5.71, HBA 5, HBD 3, PSA 106.34, QED 0.39
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)O)cc1
InChIKey: NOAXOYPKZRNSHN-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.41, ALogP 3.72, HBA 3, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): O=C(O)CC[C@@H](O)C(=O)O
InChIKey: HWXBTNAVRSUOJR-GSVOUGTGSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 by surface plasmon resonance in absence of ATP
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: RIXHCYHQTKRWDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.31, ALogP 1.62, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1
InChIKey: IBSXLFOFZRSWEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.02, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-SECBINFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCO[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-ZBFHGGJFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-GXTWGEPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1
InChIKey: YEIVLMDWYXFKHN-TZMCWYRMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.54, ALogP 2.92, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIKey: IRAITVAESBBILD-BEFAXECRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2ccc(F)cc2)c1
InChIKey: IFVHOVCZGYECQL-BEFAXECRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-GOSISDBHSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1
InChIKey: SPSRJAZORUFUOI-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.5, ALogP 4.38, HBA 3, HBD 2, PSA 40.29, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: HJUDFJRTVGXBRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: MTGVDZIMBQRGPD-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): CN1CCC(Oc2ccc3ncn(-c4cc(OCc5ccccc5C(F)(F)F)c(C(N)=O)s4)c3c2)CC1
InChIKey: FNHUNERGHGEZMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 530.57, ALogP 5.26, HBA 7, HBD 1, PSA 82.61, QED 0.35
Compound (SMILES): O=C(Nc1ccncn1)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: AHLQDZCJPCLDJM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.39, ALogP 4.47, HBA 7, HBD 3, PSA 113.17, QED 0.41
Compound (SMILES): Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl
InChIKey: XNYZWJDKGDUFBJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 338.75, ALogP 4.39, HBA 6, HBD 2, PSA 84.07, QED 0.58
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1
InChIKey: ZYTDQGRQFPNBGA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.43, ALogP 3.09, HBA 5, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O
InChIKey: UUECJWRVDTUDCB-ISLYRVAYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.39, ALogP 3.56, HBA 6, HBD 3, PSA 125.34, QED 0.45
Compound (SMILES): Cc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: XAVJTYOBWCSWFJ-SANMLTNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.99, ALogP 7.4, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: DGVNGMXASUNRAO-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 541.96, ALogP 7.23, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OZGKPOZAIWDSQB-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: MRVUTCGFXDGVGC-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 559.95, ALogP 7.37, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Cc1cc(Nc2nn(-c3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIKey: DSDIWWSXOOXFSI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 3.16, HBA 5, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1)NCc1ccccn1
InChIKey: PCKOOTOQVCFRHS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 518.62, ALogP 4.18, HBA 7, HBD 2, PSA 101.8, QED 0.34
Compound (SMILES): N#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: FEBJYEFFVIDUNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.36, ALogP 2.6, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: DMMFPXAFVNDPCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O
InChIKey: JYNDAPHZRSRSGI-KAHNYGAISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 544.71, ALogP 3.4, HBA 7, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: YSYXAGMNRKARQB-HJPURHCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 563.48, ALogP 4.03, HBA 7, HBD 1, PSA 112.93, QED 0.25
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UAGAABCJKYADIR-HJPURHCSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.62, ALogP 3, HBA 8, HBD 1, PSA 129.73, QED 0.28
Compound (SMILES): CSc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIKey: UJBQBHAEDABZIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 316.41, ALogP 3.43, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YGBMCLDVRUGXOV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): O=C(O)CC[C@H](O)C(=O)O
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RPFFDFASGIBGIP-CVEARBPZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in cell free system
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 262.31, ALogP 2.84, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
InChIKey: QRZYENXYGGOPSS-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 283.35, ALogP 1.4, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CC(C)c1noc(C2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIKey: WYQYSMZPAAVISB-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase in cell free system
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.45, ALogP 3.64, HBA 4, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-IBGZPJMESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): O=P(O)(O)Cc1ccccn1
InChIKey: WVWCWWLEFNGDBC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 173.11, ALogP 0.76, HBA 2, HBD 2, PSA 70.42, QED 0.65
Compound (SMILES): O=P(O)(O)Cc1ccc(-c2ccccc2)cn1
InChIKey: JTYLHYFDHHMHKD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 249.21, ALogP 2.43, HBA 2, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): O=P(O)(O)Cc1ccc2ccccc2n1
InChIKey: SZCYKKWPKXABPU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 223.17, ALogP 1.91, HBA 2, HBD 2, PSA 70.42, QED 0.76
Compound (SMILES): O=C(N1CCc2ccc(O)cc2C1)C(F)(F)F
InChIKey: OZASZYYBDFCSHO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.2, ALogP 1.84, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=S(=O)(N1CCc2cc(O)ccc2C1)C(F)(F)F
InChIKey: HADUTEDIBIZUBV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.25, ALogP 1.6, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: FASALJZFFLCNKM-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SWIVJTVGOIXUKC-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 544.6, ALogP 5.82, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NCAVVYYIUQIEED-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YJQZNWPYLCNRLP-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(CN)cc3)nc3ccccc23)CC1
InChIKey: XMVDERVZJOZBTJ-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.66, ALogP 5.42, HBA 5, HBD 3, PSA 106.34, QED 0.4
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1
InChIKey: JVYPSLPLMFVFFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: KZHFSPGMRFCRCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
InChIKey: RDXKSGCNYFTVRW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
InChIKey: NHAXZADCONDMKK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
InChIKey: ZMKGFXFDYMNDSP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: WZQDEYWNUPXXDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.49, ALogP 3.41, HBA 5, HBD 3, PSA 103.84, QED 0.58
Compound (SMILES): Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: RPZBRGFNBNQSOP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2902.69 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: SNKFFCBZYFGCQN-VWUOOIFGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from human P2Y12 expressed in U2OS cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 718.62, ALogP 3.33, HBA 14, HBD 9, PSA 278.04, QED 0.06
Compound (SMILES): C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
InChIKey: ZCGOMHNNNFPNMX-KYTRFIICSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.53, ALogP 4.89, HBA 3, HBD 1, PSA 64.33, QED 0.76
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: FFLAALLXNFGXRL-WUKNDPDISA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): CSC1=NC(=Nc2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(Cl)cc1
InChIKey: VCVMLWDTGJJHIX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 468.11, ALogP 8.2, HBA 3, HBD 0, PSA 27.96, QED 0.44
Compound (SMILES): N=C(N)NCc1cccc([123I])c1
InChIKey: PDWUPXJEEYOOTR-IUAIQHPESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIKey: BAKZTTDIRWYHRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.1, ALogP 4.47, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1
InChIKey: YUQJYCYMNCTGBR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 2.61, HBA 8, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Cl)cc1
InChIKey: ZSTKASWKKCILJO-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins followed by substrate addition measured every 30 sec for 10 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.77, ALogP 2.77, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCCC(c2ccccc2)C1
InChIKey: JNJPCLUPFAZISK-ZHACJKMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.7, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): COc1ccc(C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIKey: XJFOPETVCVSASX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.34, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): CCOC(=O)COc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl
InChIKey: HNCFXRNCWJXZCY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.91, ALogP 4.02, HBA 7, HBD 1, PSA 90.93, QED 0.64
Compound (SMILES): C#CCn1c(COc2ccccc2C)nc2ccccc21
InChIKey: ITKJTHYRBSMQJO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.34, ALogP 3.56, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1
InChIKey: CKTLEGBRDQGLJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.48, ALogP 4.54, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O
InChIKey: RAMDEYBXJWGGCT-LGMDPLHJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2.O=C(O)/C=C/C(=O)O
InChIKey: ZCDZQYLJJVZVOC-WLHGVMLRSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: KRPWBMQOKRNJLU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.53, ALogP 3.11, HBA 7, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2C)c1
InChIKey: PYEZDTLPKKOCQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.36, ALogP 3.92, HBA 5, HBD 1, PSA 73.59, QED 0.76
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)c1cccs1
InChIKey: ZCTMFGPZGXXKJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.42, ALogP 4.18, HBA 5, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CN(Cc1cccs1)c1ncnc2sccc12
InChIKey: AKRBRYDOJWGQRX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.38, ALogP 3.39, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: YYUGRTSAJIALNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.44, ALogP 3.03, HBA 5, HBD 2, PSA 69.61, QED 0.83
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XFBDGHFDKJITGC-JLHYYAGUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.58, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)C1c2ccccc2Oc2ccccc21
InChIKey: IIHXKBJYWQXVJQ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6032 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.37, ALogP 4.24, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: NOXSUCYAECVQSX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.38, ALogP 3.28, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c(C)c1
InChIKey: PJORRHKPBGQQOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 3.3, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)Oc1ccccc1
InChIKey: KZXKXDGMAASZQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 2.24, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIKey: HWPMMSYTQPSOPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.51, ALogP 3.11, HBA 5, HBD 1, PSA 100.62, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2CCc2ccccc21
InChIKey: FFSDOGXJFRFWJZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.46, ALogP 4.89, HBA 6, HBD 0, PSA 72.37, QED 0.45