lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQYOFLFNKCHLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 51630 nM (pChEMBL 4.289999961853027)
Descriptors: MW 267.08, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CC(C)(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JKDDYURFOLUIJB-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.62, ALogP 3.44, HBA 6, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: MLOSYDVMRNVHCU-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 588.65, ALogP 3.67, HBA 6, HBD 1, PSA 117.69, QED 0.45
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1
InChIKey: NXCMKECHBLCASW-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.66, ALogP 3.37, HBA 7, HBD 2, PSA 154.99, QED 0.38
Compound (SMILES): COC(=O)NCCc1n[nH]c2c1C(=O)C=C(N(C)c1ccccc1)C2=O
InChIKey: WKBXNLQHNJOWNC-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.37, ALogP 1.71, HBA 6, HBD 2, PSA 104.39, QED 0.85
Compound (SMILES): COC(=O)NCCc1n[nH]c2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O
InChIKey: JPZQPQKEEWNUEC-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.23, ALogP 2.41, HBA 7, HBD 2, PSA 119.61, QED 0.64
Compound (SMILES): COC(=O)NCCc1n[nH]c2c1C(=O)c1c(O)cccc1C2=O
InChIKey: WFGMSKGMJCJZPQ-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.29, ALogP 0.79, HBA 6, HBD 3, PSA 121.38, QED 0.66
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)ccn2)CC1
InChIKey: OKDJMNVZSRNBCM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.59, ALogP 3.28, HBA 7, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2
InChIKey: DGUPIDITUYGTSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.55, ALogP 3.36, HBA 7, HBD 2, PSA 115.37, QED 0.42
Compound (SMILES): Oc1ccc(CN(Cc2cc(Br)cc(Br)c2O)C(=S)Nc2ccccc2)cc1
InChIKey: ZJEZFXHLOYIZAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.26, ALogP 6.02, HBA 3, HBD 3, PSA 55.73, QED 0.36
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1
InChIKey: ATUGWBRHDFGSKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 392.52, ALogP 5.11, HBA 3, HBD 3, PSA 55.73, QED 0.53
Compound (SMILES): CCCCN(Cc1cccc(Cl)c1O)C(=S)Nc1ccccc1
InChIKey: HBCSFXYVXXYAFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 348.9, ALogP 5.04, HBA 2, HBD 2, PSA 35.5, QED 0.72
Compound (SMILES): CCCCN(Cc1cccc(Br)c1O)C(=S)Nc1ccccc1
InChIKey: CTCXKWWYXMCWMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 22040 nM (pChEMBL 4.659999847412109)
Descriptors: MW 393.35, ALogP 5.15, HBA 2, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): CCCCN(Cc1cccc(C)c1O)C(=S)Nc1ccccc1
InChIKey: MSQALUIPMRXAFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 43210 nM (pChEMBL 4.360000133514404)
Descriptors: MW 328.48, ALogP 4.7, HBA 2, HBD 2, PSA 35.5, QED 0.75
Compound (SMILES): CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: DVDUMIQZEUTAGK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin)/BCL9 (unknown origin) protein-protein interaction
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 209.2, ALogP 2.3, HBA 4, HBD 0, PSA 69.44, QED 0.33
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: FCMPZNLRTQBTNK-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.66, ALogP 3.37, HBA 7, HBD 2, PSA 154.99, QED 0.38
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1
InChIKey: XFXVQPUPMFDVMJ-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 613.66, ALogP 3.54, HBA 7, HBD 1, PSA 141.48, QED 0.43
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(-c3nnn[nH]3)c2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: UXNPRYKJQXSNLA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.69, ALogP 2.85, HBA 9, HBD 2, PSA 172.15, QED 0.29
Compound (SMILES): O=C(O)c1cccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1
InChIKey: PQBNFEISXDMHEA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 568.6, ALogP 4.18, HBA 6, HBD 2, PSA 120.85, QED 0.44
Compound (SMILES): Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.[Cl-]
InChIKey: YPVZJXMTXCOTJN-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 271.25, ALogP 3.2, HBA 4, HBD 4, PSA 92.22, QED 0.51
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=S)Nc1ccccc1
InChIKey: HSYMTXUHTDJFRK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 24650 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.34, ALogP 5.7, HBA 2, HBD 2, PSA 35.5, QED 0.63
Compound (SMILES): CCCCN(Cc1cc(Br)cc(Br)c1O)C(=S)Nc1ccccc1
InChIKey: NTRKLEJSJWDUKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 31940 nM (pChEMBL 4.5)
Descriptors: MW 472.25, ALogP 5.92, HBA 2, HBD 2, PSA 35.5, QED 0.51
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccccc2)C(=S)Nc2ccccc2)c1
InChIKey: CLYYHKWHUJNBOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.53, ALogP 5.41, HBA 2, HBD 2, PSA 35.5, QED 0.58
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: ORINJDXPCRWIDA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.6, ALogP 4.18, HBA 6, HBD 2, PSA 120.85, QED 0.44
Compound (SMILES): COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O.[Cl-]
InChIKey: KQIKOUUKQBTQBE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 4 secs followed by substrate addition and measured after 30 mins by luminescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.3, ALogP 3.22, HBA 6, HBD 4, PSA 110.68, QED 0.55
Compound (SMILES): Nc1cccc2c(S(=O)(=O)O)cccc12
InChIKey: DQNAQOYOSRJXFZ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type human TTR denominated hormone binding site expressed in Escherichia coli by FRET analysis
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 223.25, ALogP 1.67, HBA 3, HBD 2, PSA 80.39, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: OYMMUIOAGAZCAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 405.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.5, ALogP 5.65, HBA 6, HBD 3, PSA 104.7, QED 0.28
Compound (SMILES): Cc1ccc(-c2[nH]c(C(F)(F)F)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1
InChIKey: IMPDTSVRTPOJQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 532.53, ALogP 5.96, HBA 6, HBD 3, PSA 104.7, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccc(F)cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: NPQDMKARJBIVOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.49, ALogP 5.79, HBA 6, HBD 3, PSA 104.7, QED 0.25
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-MEBBXXQBSA-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 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccc(F)c(Cl)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: PAOZJOUZYCJOJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 570.93, ALogP 6.44, HBA 6, HBD 3, PSA 104.7, QED 0.21
Compound (SMILES): Cc1cc(-c2[nH]c(C(F)(F)F)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)ccc1F
InChIKey: NLSAILJNHVUDOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 550.52, ALogP 6.09, HBA 6, HBD 3, PSA 104.7, QED 0.23
Compound (SMILES): Cc1ccc(-c2[nH]c(C(F)(F)F)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1F
InChIKey: FJRVNDKOZKLFNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 550.52, ALogP 6.09, HBA 6, HBD 3, PSA 104.7, QED 0.23
Compound (SMILES): COc1cc(-c2[nH]c(C(F)(F)F)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc(OC)c1OC
InChIKey: IFCZHLYGPQRXKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 608.58, ALogP 5.67, HBA 9, HBD 3, PSA 132.39, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: BEBDPHBABYIMCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 586.5, ALogP 6.67, HBA 6, HBD 3, PSA 104.7, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccccc2C(F)(F)F)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: HDHDPRIKYKNFQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 468.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 586.5, ALogP 6.67, HBA 6, HBD 3, PSA 104.7, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C(F)(F)F)[nH]c2-c2ccc(F)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: OLAQMONZFSBMQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.48, ALogP 5.92, HBA 6, HBD 3, PSA 104.7, QED 0.23
Compound (SMILES): Cc1ccc(-c2[nH]c(C(C)(C)C)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1
InChIKey: QIMIVUKEHRRLAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.64, ALogP 6.23, HBA 6, HBD 3, PSA 104.7, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: KIXUFBQGTOJIJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
Measurement: IC50 = 121.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.6, ALogP 6.29, HBA 6, HBD 3, PSA 104.7, QED 0.24
Compound (SMILES): COc1ccc2c3c(oc2c1)C(=O)Nc1cccc[n+]1C3.[Cl-]
InChIKey: DFIKNYAIXPNOOS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrezepam from GABAA alpha-5-beta-2-gamma-2 receptor by liquid scintillation counting
Measurement: Ki = 2364 nM (pChEMBL 5.630000114440918)
Descriptors: MW 281.29, ALogP 2.34, HBA 3, HBD 1, PSA 55.35, QED 0.7
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(F)cc2)=N1
InChIKey: ZVDGUFJKSDBCDL-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 237.26, ALogP 1.38, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(Cl)cc2)=N1
InChIKey: KHBZUTKCIKDFSN-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 253.71, ALogP 1.89, HBA 4, HBD 1, PSA 53.82, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(Br)cc2)=N1
InChIKey: VLWZRXLMHSABBC-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 298.17, ALogP 2, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/NC2=NC(=O)CS2)cc1
InChIKey: DSOCMEHEONDHCK-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 233.3, ALogP 1.55, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)CS2)cc1
InChIKey: LGXGXEHDETVKLB-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 249.29, ALogP 1.25, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1
InChIKey: CAWNRJMVCHPPDP-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.27, ALogP 1.15, HBA 6, HBD 1, PSA 96.96, QED 0.5
Compound (SMILES): Cc1onc(C(=O)O)c1C[C@H](N)C(=O)O
InChIKey: JDNMYUBSFDGCSX-YFKPBYRVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Agonist activity at recombinant GluA3 receptor flop isoform expressed in Xenopus oocytes
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 214.18, ALogP -0.36, HBA 5, HBD 3, PSA 126.65, QED 0.62
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6 using human liver microsomes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 186.59, ALogP 1.67, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(O)cc2)=N1
InChIKey: ZVMCAELHFXHTMC-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 235.27, ALogP 0.95, HBA 5, HBD 2, PSA 74.05, QED 0.59
Compound (SMILES): O=C1CSC(N/N=C/c2cc(F)ccc2O)=N1
InChIKey: KJZFJLLCNRUWRW-UUILKARUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 253.26, ALogP 1.08, HBA 5, HBD 2, PSA 74.05, QED 0.61
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Cl)ccc2O)=N1
InChIKey: CBYKZDODYSIEFB-UUILKARUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 269.71, ALogP 1.6, HBA 5, HBD 2, PSA 74.05, QED 0.63
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Br)ccc2O)=N1
InChIKey: BUPWPQSTALKSKT-UUILKARUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.16, ALogP 1.71, HBA 5, HBD 2, PSA 74.05, QED 0.64
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Cl)cc(Cl)c2O)=N1
InChIKey: BBFZNAMYBDLSGK-QLKAYGNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.16, ALogP 2.25, HBA 5, HBD 2, PSA 74.05, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2cc(Br)cc(Br)c2O)=N1
InChIKey: XNOWWTBMMKXRCZ-QLKAYGNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 393.06, ALogP 2.47, HBA 5, HBD 2, PSA 74.05, QED 0.6
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(F)c2)=N1
InChIKey: XNTPRKQKIQHNAU-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 237.26, ALogP 1.38, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(Cl)c2)=N1
InChIKey: WIFWLMOAXXFDDO-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 253.71, ALogP 1.89, HBA 4, HBD 1, PSA 53.82, QED 0.65
Compound (SMILES): Cc1ccc(Sc2cc(F)ccc2CN(C)C)c(N)c1
InChIKey: GKNLPWOESJYQTF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): Cc1ccc(Oc2cc(F)ccc2CN(C)C)c(N)c1
InChIKey: BWXOLUJTEOFJOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(Oc2cc(OCCF)ccc2CN(C)C)c(N)c1
InChIKey: ICYDUOWTRYFBOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.39, ALogP 3.78, HBA 4, HBD 1, PSA 47.72, QED 0.79
Compound (SMILES): Cc1ccc(Oc2ccc(OCCF)cc2CN(C)C)c(N)c1
InChIKey: AXVMBCUCHZMEOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.39, ALogP 3.78, HBA 4, HBD 1, PSA 47.72, QED 0.79
Compound (SMILES): N[C@@H](Cc1c(C(=O)O)noc1CCc1ccc2ccccc2c1)C(=O)O
InChIKey: JFFGMMHKHNXQAF-HNNXBMFYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.36, ALogP 2.27, HBA 5, HBD 3, PSA 126.65, QED 0.59
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COC(=O)CCc1c(OC)cc2occc2c1OCC=C(C)C
InChIKey: AKPBLEPQPPQCKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 318.37, ALogP 3.89, HBA 5, HBD 0, PSA 57.9, QED 0.57
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IQNNMEXCEJZRBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.52, ALogP 4.35, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: ZPDHNNMTUGUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.55, ALogP 4.74, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ORFVLZDPZCEXSD-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 185.61, ALogP 1.07, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
InChIKey: SKRWBNMOZRTHTC-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.79, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1OC
InChIKey: CNGFCLHONMXJKJ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.81, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: MALIONKMKPITBV-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 368.84, ALogP 1.59, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(Br)c2)=N1
InChIKey: BIMWWQTZLQPHIF-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 298.17, ALogP 2, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): Cc1cccc(/C=N/NC2=NC(=O)CS2)c1
InChIKey: QUOUWBNQWWABSO-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 23490 nM (pChEMBL 4.630000114440918)
Descriptors: MW 233.3, ALogP 1.55, HBA 4, HBD 1, PSA 53.82, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC2=NC(=O)CS2)c1
InChIKey: BGBLLHLHSYVTAD-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 31250 nM (pChEMBL 4.5)
Descriptors: MW 249.29, ALogP 1.25, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C1CSC(N/N=C/c2cccc([N+](=O)[O-])c2)=N1
InChIKey: YNQAVHDYELGQNG-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 26610 nM (pChEMBL 4.579999923706055)
Descriptors: MW 264.27, ALogP 1.15, HBA 6, HBD 1, PSA 96.96, QED 0.5
Compound (SMILES): O=C1CSC(N/N=C/c2cccc(O)c2)=N1
InChIKey: DGHCJBIQTOAXJQ-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 235.27, ALogP 0.95, HBA 5, HBD 2, PSA 74.05, QED 0.59
Compound (SMILES): O=C1CSC(NN=C2CCC2)=N1
InChIKey: HFIXJMYYXZTJAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 183.24, ALogP 0.75, HBA 4, HBD 1, PSA 53.82, QED 0.61
Compound (SMILES): O=C1CSC(NN=C2CCCC2)=N1
InChIKey: JNYICZVILLPPLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.26, ALogP 1.14, HBA 4, HBD 1, PSA 53.82, QED 0.64
Compound (SMILES): O=C1CSC(NN=C2CCCCC2)=N1
InChIKey: VUXBJWFSWFTRJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 211.29, ALogP 1.53, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): O=C1CSC(NN=C2CCCCCC2)=N1
InChIKey: CZGNRKPPNUUZNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 225.32, ALogP 1.92, HBA 4, HBD 1, PSA 53.82, QED 0.55
Compound (SMILES): Cc1ccc(Oc2cc(OCCCF)ccc2CN(C)C)c(N)c1
InChIKey: KARYRXNBSOIGJH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.42, ALogP 4.17, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(OCCCF)cc2CN(C)C)c(N)c1
InChIKey: DOYLLHOWPJQFPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.42, ALogP 4.17, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1
InChIKey: ASGNFMOFCHAUOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.45, ALogP 4.56, HBA 4, HBD 1, PSA 47.72, QED 0.53
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1.[Cl-]
InChIKey: FFNDMZIBVDSQFI-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.25, ALogP 2.61, HBA 6, HBD 6, PSA 132.68, QED 0.3
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VKAHIULTISIANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.51, ALogP 4.49, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QPNNHESIIGBWRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 0, PSA 65.37, QED 0.37
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: YBFSRNJNJQVVGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.5, ALogP 4.63, HBA 5, HBD 0, PSA 65.37, QED 0.52
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: DGMUMHVDDMYXBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.53, ALogP 5.02, HBA 5, HBD 0, PSA 65.37, QED 0.35
Compound (SMILES): COCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ZXYALMVKRJSFTL-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 243.69, ALogP 1.35, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: FDCKZXMLRWATKY-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: KPXFZJYPFARGRK-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): NC1=N/C(=C\c2ccc(O)c(O)c2)C(=O)N1
InChIKey: IBUXMZQNAQOLQY-UTCJRWHESA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 219.2, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.39
Compound (SMILES): O=C1CSC(NN=C2CCCCCCC2)=N1
InChIKey: PUZHSTYINGQJHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 239.34, ALogP 2.31, HBA 4, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: ISWDTKRAKJESLP-PEISPCAHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Displacement of 4-methylumbelliferyl from human GBA by fluorimetry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.53, ALogP -0.19, HBA 8, HBD 5, PSA 139.56, QED 0.18
Compound (SMILES): C#CCOc1ccc(C(=O)CCC(=O)NCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: AAWCULUAQOJFJX-HGIWEUDGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Displacement of 4-methylumbelliferyl from human GBA by fluorimetry
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 434.49, ALogP -1.07, HBA 8, HBD 5, PSA 139.56, QED 0.17
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1c(C(=O)O)noc1C
InChIKey: OWZGGFXGPSJZOH-VGOFMYFVSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 304.26, ALogP 2.43, HBA 7, HBD 2, PSA 130.86, QED 0.49
Compound (SMILES): C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1C
InChIKey: NRDVEJNVMZGRPX-GEVRCRHISA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 395.26, ALogP 4.55, HBA 5, HBD 2, PSA 87.72, QED 0.45
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OC(C)C)c2C)cc1
InChIKey: DIAXEKVKEMBQHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 4.36, HBA 6, HBD 0, PSA 74.6, QED 0.51
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: XJTVFCPDXSOSDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.58, ALogP 4.75, HBA 6, HBD 0, PSA 74.6, QED 0.34
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: OGQTZGPSYPTJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: LJDGSNSMSUKBRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-dependent PGE2 production in LPS-stimulated mouse J774 cells by RIA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.42, ALogP 3.76, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): COc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: BQOVQGSBHRLTFG-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 300.27, ALogP 2.67, HBA 5, HBD 2, PSA 96.97, QED 0.71