lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1F
InChIKey: CWDHWLRBSAIDBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F
InChIKey: RBRLMIRWHYZLCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.46, ALogP 2.71, HBA 6, HBD 3, PSA 120.08, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: BPBSSSKRQRFVCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.85, ALogP 3.15, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2)cc(Cl)c2cccnc12
InChIKey: LQXDDYGFBJHSFV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIKey: MNKMQDDRFGLUQN-UKTHLTGXSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.46, ALogP 5.19, HBA 5, HBD 0, PSA 53.99, QED 0.36
Compound (SMILES): C[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIKey: KFEPDUMPYCQNSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 555.1, ALogP 2.82, HBA 7, HBD 4, PSA 145.25, QED 0.18
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: FOGCUXYHCCUINS-UNSMHXHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Nisoxetine from human SERT after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 537.18, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: LJYRDPQYSMOQEK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 454.64, ALogP 4.83, HBA 4, HBD 3, PSA 73.47, QED 0.34
Compound (SMILES): CCCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: AKVOVVJGNYCBMD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 468.67, ALogP 5.22, HBA 4, HBD 3, PSA 73.47, QED 0.29
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1.Cl
InChIKey: QRDIOQHWCIIUQZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 398.53, ALogP 3.48, HBA 4, HBD 3, PSA 73.47, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: JRRXNVMSBGYMJA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: YZKIHEHLADIOOJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.56, ALogP 3.49, HBA 5, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1.Cl
InChIKey: VOFNKNXMLUJHDR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 432.98, ALogP 4.14, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.Cl
InChIKey: OOGYHRBMFTVMJJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)c1.Cl
InChIKey: OCAMSBXCNFUNJG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1.Cl
InChIKey: ISTSLSXDZDEWGJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1.Cl
InChIKey: XGVQLOSXPMRYBR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.54, ALogP 5.54, HBA 4, HBD 3, PSA 73.47, QED 0.31
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1.Cl
InChIKey: FQBWYDPGQZBCGH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 467.42, ALogP 4.79, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): N#Cc1ccc(COc2ccc3occc(=O)c3c2)cc1
InChIKey: BGUZJXHODSCNAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.28, ALogP 3.24, HBA 4, HBD 0, PSA 63.23, QED 0.74
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(C(F)(F)F)cc3)cc12
InChIKey: TVGXIQXUWIQLPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.27, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2ccc(OCCc3ccc(Br)cc3)cc12
InChIKey: IQTMSSCFUSAPSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human monoamine oxidase B expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.19, ALogP 4.18, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIKey: IOCMMFJXHNVXLH-MHWRWJLKSA-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 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CC(C)Cc1ccc([C@H](CF)C(=O)O)cc1
InChIKey: RHYPLXHTNFTLQW-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated and PMA-treated human U937 cells assessed as PGE2 production after 15 mins by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 224.27, ALogP 3.02, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1
InChIKey: BSOHYTBASIBPHA-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKISKXWEKUKQJG-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.63, ALogP 3.85, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CN(C)Cc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PNTAECGMYJNBSW-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.63, ALogP 3.8, HBA 7, HBD 4, PSA 97.82, QED 0.24
Compound (SMILES): COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: BGLYKONMLBFSGK-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YZGKJDAFHUVRRH-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1
InChIKey: QWWLVVDOGURJDF-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.54, ALogP 2.76, HBA 6, HBD 4, PSA 88.59, QED 0.43
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: ZKYKDCNIQRGNPZ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.16
Compound (SMILES): CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: WONPWDMMWFWEFC-ODOSRFNGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: UTPREWJYUHXHLZ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.59, ALogP 3.47, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PLQWTOQXQJAHBY-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIKey: MAHVPNQMFKXCMV-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.55, ALogP 3.08, HBA 5, HBD 5, PSA 84.75, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: CVHKFMZCEACBLK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.34, ALogP 2.88, HBA 7, HBD 1, PSA 109.16, QED 0.6
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: CYQMMYJBAWFSTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccs3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: SJJCHGCUWOQGAQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 4.6, HBA 7, HBD 1, PSA 99.93, QED 0.45
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccnc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: HUAMGZGGMJBJPL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.4, ALogP 3.93, HBA 7, HBD 1, PSA 112.82, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: UCSAAECBPXPZFV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.39, ALogP 4.82, HBA 6, HBD 1, PSA 99.93, QED 0.41
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: DWRMVYZPAROPSM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.42, ALogP 4.27, HBA 8, HBD 1, PSA 118.39, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: PRMGBNOSLSTPFM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.45, ALogP 4.74, HBA 7, HBD 1, PSA 117, QED 0.3
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: OYOLDSYSIDZOFA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.49, ALogP 4.57, HBA 9, HBD 1, PSA 127.62, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC
InChIKey: HNBFERXRGRGIHQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc[n+](C)c3)cc2[N+](=O)[O-])cc(OC)c1OC.[I-]
InChIKey: HEYXYZLLXPDBHY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 3.36, HBA 6, HBD 1, PSA 103.81, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc1OC
InChIKey: JBONGJSFPJLWDX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 4.53, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])c1
InChIKey: XSJYOPNWHMWAIG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 4.53, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): COc1cc(CNc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: CMLXRWBZHMCTCE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 4.9, HBA 6, HBD 1, PSA 82.86, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: RCEYITFFDFXLHB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Br)cc1[N+](=O)[O-])c1cc(O)c(O)c(O)c1
InChIKey: MELOWZRNKZHQLF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.13, ALogP 2.73, HBA 6, HBD 4, PSA 132.93, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1cc(O)c(O)c(O)c1
InChIKey: XYJIXRKQRPDXOA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 366.33, ALogP 3.63, HBA 6, HBD 4, PSA 132.93, QED 0.32
Compound (SMILES): CC(=O)c1cccc(-c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)c([N+](=O)[O-])c2)c1
InChIKey: BWNAIPSHBVYRLI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 408.37, ALogP 3.83, HBA 7, HBD 4, PSA 150, QED 0.22
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCF
InChIKey: NVQSVEQNCOWDBV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.5, ALogP 5.29, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccc(Cc4ccccc4)c(Cc4ccccc4)c3[n+]2C)cc1
InChIKey: MUKITQUOEVWASM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.68, ALogP 7.14, HBA 2, HBD 0, PSA 7.12, QED 0.23
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CCCC1=O
InChIKey: QSHMWXGXHLDTKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.52, ALogP 2.97, HBA 7, HBD 0, PSA 99.89, QED 0.28
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: CQAISHCZLHNOHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.08, ALogP 6.45, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cc(Cl)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: WPYKLBCLPYHTFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIKey: NYYQMOVTQNHDLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.99, ALogP 5.47, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C
InChIKey: ABXJJVJJEAFTLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)ccc(O)c2[nH]1
InChIKey: VUIMNDBYTPAGQZ-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.56, ALogP 2.83, HBA 6, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-JOCHJYFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C
InChIKey: PCJBTWVYIQBUCM-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl-ACP reductase-NADH complex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.21, ALogP 5.01, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1ccc(O)c(O)c1
InChIKey: ARAKJWHPSQUNQG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 350.33, ALogP 3.93, HBA 5, HBD 3, PSA 112.7, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1cc(O)cc(O)c1
InChIKey: RSTQJFUWEIWUKS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 350.33, ALogP 3.93, HBA 5, HBD 3, PSA 112.7, QED 0.49
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: UTDYISBJQQHLHF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.15, ALogP 3.03, HBA 6, HBD 3, PSA 121.93, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)c(O)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: XYKNLOZFSPQQES-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 334.28, ALogP 2.28, HBA 7, HBD 3, PSA 131.16, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(O)c1O
InChIKey: LXIMWDRHAILOHM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccs3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: FQRCNJFXXCZLEX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 386.39, ALogP 4, HBA 7, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: PIVJZCDNMOOBCC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A using ATP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: KVSBFXTVPHRJRK-DDHOLCJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 3, PSA 119.31, QED 0.55
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: PHIBUDNSTRRWNP-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.55, ALogP 4.68, HBA 7, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: BUVPYHQHZUQYBS-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.59, ALogP 4.45, HBA 7, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): CCS(=O)(=O)CCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: KFBWYQJUHSEIDI-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.64, ALogP 4.47, HBA 8, HBD 1, PSA 93.65, QED 0.5
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1
InChIKey: PURYJFFLQNINCL-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.62, ALogP 4.66, HBA 7, HBD 1, PSA 79.82, QED 0.53
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1
InChIKey: AKRNFKRFCXLYGZ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.58, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: GDJDMVVFDBFHGL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIKey: JSHLGVDTUBOIPH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.46, ALogP 4.64, HBA 4, HBD 2, PSA 98.49, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCCCN(C)C)cc1.Cl
InChIKey: HFPWUHXOBGZITF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.Cl
InChIKey: AJVLGQWVZFNYJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 432.98, ALogP 4.14, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: SCXIAKAZLROFEZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.57, ALogP 4.62, HBA 4, HBD 3, PSA 90.54, QED 0.52
Compound (SMILES): CN(C)CCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: AJXIRKZOFFMFQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SitT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.64, ALogP 4.18, HBA 4, HBD 3, PSA 73.47, QED 0.41
Compound (SMILES): O=C1CCCC(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: VTGAOGQALDOZIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 425.49, ALogP 2.58, HBA 7, HBD 0, PSA 99.89, QED 0.29
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: GWNCFDPHLBZSOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 776.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 493.61, ALogP 4.14, HBA 7, HBD 0, PSA 99.89, QED 0.25
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: SFHAKEGEUGENFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.58, ALogP 3.75, HBA 7, HBD 0, PSA 99.89, QED 0.26
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC(C)(C)CC1=O
InChIKey: RMKIOMJOLOSCQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 0, PSA 99.89, QED 0.27
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)C(=O)C1
InChIKey: CUWCLXPLJXJKFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.54, ALogP 3.22, HBA 7, HBD 0, PSA 99.89, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: PRTVRLZORAJMAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 459.51, ALogP 3.34, HBA 7, HBD 0, PSA 99.89, QED 0.23
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4c(Cl)cccc4n3)CC2)C(=O)C1
InChIKey: YEOMQNMROSDBIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.99, ALogP 3.97, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2nc(N3CCN(CCCCN4C(=O)CC5(CCCC5)CC4=O)CC3)ccc2c1
InChIKey: XWDSWDKREYDRLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 491.64, ALogP 3.8, HBA 6, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC(C)(C)CC1=O
InChIKey: VWTPZJVBGNEPIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.57, ALogP 3.7, HBA 5, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1cc2ncn(Cc3ccc(Cl)cc3)c2cc1C
InChIKey: AGMQHEBJQCVRFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Potassium Channel Assay: Drugs belonging to different classes have been shown to be associated with QT prolongation and in some cases serious ventricular arrhythmias. The most common mechanism for these adverse events is the inhibition of one or more cardiac potassium channels, in particular hERG. This current is important for cardiac myocyte repolarization and is a common target for drugs that prolong the QT interval. Test articles in this study were therefore characterized to determine their ability to inhibit the hERG channel. Ion channel activity was measured using a stably transfected Chinese Hamster Ovary (CHO) cell line expressing the hERG mRNA. The pharmacology of this cloned channel expressed in the CHO cell line is very similar to that observed in native tissue.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.76, ALogP 4.35, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
InChIKey: HHWOKDABGQJATF-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.36, ALogP 3.24, HBA 6, HBD 0, PSA 72.12, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: PCPQEEKOBNWGAR-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.65, ALogP 5.38, HBA 7, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: MWGRYABLZKKGOT-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 485.63, ALogP 5.13, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1
InChIKey: VKNAJXFNUPMHHE-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.63, ALogP 4.37, HBA 8, HBD 1, PSA 71.98, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc3cc2CN(C)C/C=C/CCOc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: JZZOHGCQTMNNHS-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.67, ALogP 4.28, HBA 8, HBD 1, PSA 65.99, QED 0.52
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCCC3)c(c2)C1
InChIKey: GOWRQMXPMZRPRM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.66, ALogP 5.52, HBA 7, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIKey: BWEZDKUJAAXSDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 435.43, ALogP 3.24, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: KHRLODXRKGJDIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.89, ALogP 3.76, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(C)cccc3F)n2n(C)c1=O
InChIKey: VZDQDZPUDMWPCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 431.47, ALogP 3.41, HBA 6, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3cc(F)ccc3Cl)n2n(C)c1=O
InChIKey: NTXLOWFVDHSBBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.89, ALogP 3.76, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3ccc(F)cc3F)n2n(C)c1=O
InChIKey: VJBQAADRGIODRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.43, ALogP 3.24, HBA 6, HBD 1, PSA 81.29, QED 0.53