lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-n2c3ccc(F)cc3c3[nH]ncc32)cnc2[nH]cnc12
InChIKey: RRCNPYRCOUOTDZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.3, ALogP 3.23, HBA 4, HBD 2, PSA 75.18, QED 0.5
Compound (SMILES): Cc1nc2c(cc1-n1c3ccc(F)cc3c3[nH]ncc31)ncn2C
InChIKey: IUZBXISRROMZSL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.33, ALogP 3.24, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): O=C(NCCO)c1ccc(-n2c3ccc(F)cc3c3[nH]ncc32)cc1
InChIKey: RZXSROGFHJQWNH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 338.34, ALogP 2.37, HBA 4, HBD 3, PSA 82.94, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NCCO)ccc1-n1c2ccc(F)cc2c2[nH]ncc21
InChIKey: OTERKSQZXOAQLU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.37, ALogP 2.68, HBA 4, HBD 3, PSA 82.94, QED 0.53
Compound (SMILES): Nc1ncc(-n2c3ccc(F)cc3c3[nH]ncc32)cc1Cl
InChIKey: PYSBUBPDECGJSZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.71, ALogP 3.28, HBA 4, HBD 2, PSA 72.52, QED 0.57
Compound (SMILES): CNc1nc(Nc2cnn(C(CC(N)=O)C3CCCCC3)c2)ncc1C(F)(F)F
InChIKey: ZSFCHNZEXNPWHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in Sf21 cells assessed as reduction in Ulight-CAGAGAIETDKEYYTVKD phosphorylation pre-incubated before substrate addition and measured after 60 mins by LANCE detection method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.43, ALogP 3.47, HBA 7, HBD 3, PSA 110.75, QED 0.64
Compound (SMILES): COn1c(-c2cccs2)cc2cc3c(cc21)C(=O)NC3=O
InChIKey: VPNGMGUYRWCUJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.32, ALogP 2.31, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COn1c(-c2ccccc2)cc2cc3c(cc21)C(=O)N(C)C3=O
InChIKey: CYRASPLMFIZWHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc3c(Cl)c(-c4ccccc4)[nH]c3cc21
InChIKey: WNOCKDDTJRUMEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.71, ALogP 3.37, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1ccccc1
InChIKey: PAXKDHLVRGPDFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 310.27, ALogP 1.9, HBA 5, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1
InChIKey: NRFWJOONBBUIMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 324.29, ALogP 2.21, HBA 5, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1
InChIKey: IQVBRMIFFWQDJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.29, ALogP 1.91, HBA 6, HBD 1, PSA 115.61, QED 0.38
Compound (SMILES): O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1cccs1
InChIKey: ATJNYNAPMCYONE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.29, ALogP 1.97, HBA 6, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: YKQGEQZKQHDHLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.42, ALogP 3.83, HBA 6, HBD 0, PSA 106.82, QED 0.24
Compound (SMILES): O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)N(Cc1ccccc1)C2=O)c1cccs1
InChIKey: IDJUKOINTOKMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.42, ALogP 3.88, HBA 6, HBD 0, PSA 97.59, QED 0.27
Compound (SMILES): O=C(Cc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-])c1ccccc1
InChIKey: ICCDBLSCWNJQCD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.26, ALogP 2.42, HBA 5, HBD 2, PSA 134.81, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Cc2cc(C(=O)O)c(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: ZJTIHOFQNAHLQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.29, ALogP 2.73, HBA 5, HBD 2, PSA 134.81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Cc2cc(C(=O)O)c(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: JOJILUAXXMBMSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.29, ALogP 2.43, HBA 6, HBD 2, PSA 144.04, QED 0.44
Compound (SMILES): O=C(Cc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-])c1cccs1
InChIKey: QXQIBVXWWGHLBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.29, ALogP 2.48, HBA 6, HBD 2, PSA 134.81, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3)C3CC3)c2=O)c(C)nc1OC(F)F
InChIKey: IBPPNXGXHLSEAN-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor in human Y79 cells assessed as inhibition of CRF-stimulated cAMP production preincubated for 30 mins followed by CRF addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.94, ALogP 5.45, HBA 8, HBD 2, PSA 107.37, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WIAYBOGKYOFFEX-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 512.61, ALogP 3.43, HBA 9, HBD 3, PSA 139.83, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(CC(C)C)nc(OC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GZPOHEFIDDZOCD-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 498.58, ALogP 2.72, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GLPWDYJSVKWVAJ-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.56, ALogP 2.79, HBA 9, HBD 3, PSA 139.83, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: NNMWYVILJDPOIT-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MLXDENNTIVBDOY-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 524.62, ALogP 3.57, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)nc(-c4ccccc4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PEONWNSYYVEVSO-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.57, ALogP 3.19, HBA 9, HBD 3, PSA 139.83, QED 0.27
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(OC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MUPCCRIUPDCKJW-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.55, ALogP 2.61, HBA 9, HBD 3, PSA 139.83, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(OC4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AEWAZTNRDIPNJI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.56, ALogP 2.76, HBA 9, HBD 3, PSA 139.83, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(OC4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AWSQXFXRSMMJTH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(OC2CCC2)n1
InChIKey: KFHYAYZGRHBWCJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.59, ALogP 3.01, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(OC2CCCC2)n1
InChIKey: SIGNNWGITUIOID-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.62, ALogP 3.4, HBA 9, HBD 3, PSA 139.83, QED 0.33
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)cc(C(CC)CC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: JFSZRSGALUVQMK-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.61, ALogP 3.43, HBA 9, HBD 3, PSA 139.83, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AFNUABBHQNAIDY-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.58, ALogP 2.72, HBA 9, HBD 3, PSA 139.83, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)cc(C4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: ICPLDIUWZCZQHV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C(CC)CC)cc(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AIXCEJHOVYYGTB-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.61, ALogP 3.43, HBA 9, HBD 3, PSA 139.83, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C4CCCC4)cc(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: DEFGRJMSJPIXJJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(OC4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CCLALCWKLNDYSK-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC4CCCC4)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: KIINVPVKNBRXBK-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(OC)c(C4CCCC4)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GIEVGCMVIDYUEW-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C4CCCC4)c(OC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RFVVNRDYQJSCDT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: OANARLBVDCTXGB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 311.4, ALogP 2.93, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1
InChIKey: IPQFASYJHPSAIH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 359.45, ALogP 3.89, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Brc1cccc(-c2[nH]cnc2-c2ccccc2)c1
InChIKey: WOFAMEMCQFVAGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as L-kynurenine release using L-tryptophan as substrate after 60 mins by microplate imaging system
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.17, ALogP 4.51, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Clc1cccc(-c2[nH]cnc2-c2ccccc2)c1
InChIKey: DVVDQAHROXHPPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as L-kynurenine release using L-tryptophan as substrate after 60 mins by microplate imaging system
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2[nH]cnc2-c2cccc(Br)c2)cc1
InChIKey: BNNYNYSVNRENIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as L-kynurenine release using L-tryptophan as substrate after 60 mins by microplate imaging system
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.22, ALogP 4.46, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): FC(F)(F)Oc1ccc(-c2[nH]cnc2-c2ccsc2)cc1
InChIKey: DPLPLYAQZXKRCX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as L-kynurenine release using L-tryptophan as substrate after 60 mins by microplate imaging system
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.3, ALogP 4.7, HBA 3, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: XSLXHSYIVPGEER-KZVJFYERSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Displacement of Cy5-GluN2B from N-terminal His-tagged human full length PSD-95alpha PDZ1 domain (61 to 151 residues) without exon 4b expressed in Escherichia coli BL21(DE3)pLysS by fluorescence polarization assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 289.33, ALogP -1.58, HBA 5, HBD 5, PSA 141.75, QED 0.38
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2
InChIKey: OJHLJXROBUJUPQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 357.37, ALogP 1, HBA 8, HBD 2, PSA 103.29, QED 0.67
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIKey: UISONOSIQKJKKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.4, ALogP 3.99, HBA 8, HBD 1, PSA 118.38, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: RRPYZEWVBYBTJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of internalization of C-terminal GFP-fused human S1P1 receptor expressed in CHO cell membranes after 50 mins
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 470.41, ALogP 4.59, HBA 7, HBD 1, PSA 105.49, QED 0.44
Compound (SMILES): O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: HJPIJALRLZVGMS-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Fluor de Lys-SIRT1 as substrate incubated for 15 mins by fluorescence assay
Measurement: IC50 = 199.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=c1c(Cc2ccncc2)coc2ccccc12
InChIKey: CKGJGNLNAFKOLX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]-androstenedione as substrate for 3 hrs measured as formation of [3]H2O in presence of NADPH
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=c1c(Cc2ccncc2)coc2cc(F)ccc12
InChIKey: OCBNOJQCXPPEOP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]-androstenedione as substrate for 3 hrs measured as formation of [3]H2O in presence of NADPH
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1cc(Cc2ccncc2)oc2cc(F)ccc12
InChIKey: BAYJSUFIUXAGBB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]-androstenedione as substrate for 3 hrs measured as formation of [3]H2O in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): COc1ccc2c(=O)c(Cc3c[nH]cn3)coc2c1
InChIKey: INEMNHDNMHFZNK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]-androstenedione as substrate for 3 hrs measured as formation of [3]H2O in presence of NADPH
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.26, ALogP 2.12, HBA 4, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): O=c1c(Cc2c[nH]cn2)coc2cc(F)ccc12
InChIKey: RAMDGMPXIREKEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]-androstenedione as substrate for 3 hrs measured as formation of [3]H2O in presence of NADPH
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 244.22, ALogP 2.25, HBA 3, HBD 1, PSA 58.89, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: OURRXQUGYQRVML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: ROCK-I(h) In Vitro Inhibition Activity-Method A: Table 2: ROCK-I(h) kinase assays were conducted using the KinaseProfiler service of Eurofins Pharma Discovery Services UK Limited. ROCK-I(h) was incubated with the test compound in assay buffer containing 8 mM MOPS pH 7.0 (VWR cat #441644J) 0.2 mM EDTA (Sigma cat #E5134), 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (Pepceuticals), 10 mM magnesium acetate (Merck Millipore cat #105819) and [γ-33P-ATP] (Perkin Elmer cat #NEG602K). Test compound in 100% DMSO (Calbiochem cat #317275) was spotted into a 96-well assay plate prior using a Mosquito X1 (TTP Labtech) prior to addition of the reaction mix. The reaction was initiated by the addition of the Mg/ATP mix using a Matrix Wellmate. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of a 3% phosphoric acid solution (Fisher Scientific cat #O/0500/PB17) using a Matrix Wellmate. An aliquot of the reaction was then spotted onto a filtermat and washed in phosphoric acid followed by a rinse in methanol prior to drying and scintillation counting in a Trilux Wallac Microbeta detector (Perkin Elmer). Results were expressed in relation to controls containing DMSO only in place of test compound. Where applicable, IC50 curve analysis was performed using XLFit version 5.3 (ID Business Solutions). Sigmoidal dose-response (variable slope) curves are fitted using non-linear regression analysis.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F
InChIKey: XOWMGFHACPEJCJ-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ccc4[nH]ccc4c3)CCO2)cc1
InChIKey: XHIUVRDSBNUEMG-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 322.41, ALogP 3.45, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): Fc1ccc2c(CN3CCO[C@H](COc4cccc(Cl)n4)C3)c[nH]c2c1
InChIKey: FKVYTXSHXQFEOI-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH-23390 from human recombinant dopamine D1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.83, ALogP 3.64, HBA 4, HBD 1, PSA 50.38, QED 0.69
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1
InChIKey: XINSSTGUTQPDTR-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH-23390 from human recombinant dopamine D1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.88, ALogP 4.33, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C
InChIKey: PZYOBKWKADZRBF-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH-23390 from human recombinant dopamine D1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.49, ALogP 4.3, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2)cc1.Cl
InChIKey: QANPXXSJOPYRRV-ZJXXCOCUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.53, ALogP 4.61, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2C)cc1.Cl
InChIKey: FPCWERPEOIMFMC-HQPOOZHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 423.55, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(O)cc1.Cl
InChIKey: CMPVHVPCFTYWAI-AMDBCLDASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.48, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(O)cc3)N2)cc1
InChIKey: DVLFELYGGGEPKF-AQDIUKAZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.45, ALogP 4.17, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(O)cc1
InChIKey: YWBJDGKDIZGTEI-BIBCNAKVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.53, ALogP 3.24, HBA 5, HBD 4, PSA 84.16, QED 0.52
Compound (SMILES): Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1
InChIKey: XTJAPFMQBHDCMC-BHDTVMLSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.5, ALogP 4.82, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): Cl.FCCOc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1
InChIKey: BYJWCQXUIHAZSB-ZJXXCOCUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.54, ALogP 5.46, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1.Cl
InChIKey: WXKBPWGOLVBKFD-NSLUPJTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 385.52, ALogP 5.16, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): CN1[C@@H](CCc2ccc(OCCF)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1.Cl
InChIKey: OCBYFXUDVMYRRH-HQPOOZHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.57, ALogP 5.8, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1
InChIKey: DFBIDSBJWCRHRR-YSMUZDGFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 445.58, ALogP 3.88, HBA 5, HBD 3, PSA 73.16, QED 0.46
Compound (SMILES): Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(OCCF)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1
InChIKey: ZRLXHFVYGOPXQM-FYBPOUACSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction of [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 491.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: NXSZULOVDUOZKO-GYTPSKCOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) using [3H]-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 616.84, ALogP 7.95, HBA 5, HBD 3, PSA 104.06, QED 0.18
Compound (SMILES): CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccc4[nH]ccc4c3)c2)CC1
InChIKey: OEPSXIVYHBPSCA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Mus musculus
UniProt: P10417
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molecule is inhibiting binding of one protein to another protein or peptide. Where the Ki for a compound is represented as > (greater than) a certain numerical value, it is intended to mean that the binding affinity value (e.g., for Bcl-XL) is greater than the limits of detection of the assay used. Where the binding selectivity ratio for a compound is represented as > (greater than) a certain numerical value, it is intended to mean that the selectivity of a particular compound for Bcl-2 over Bcl-XL is at least as great as the number indicated. Where the Ki for a compound is represented as < (less than) a certain numerical value, it is intended to mean that the binding affinity value (e.g., for Bcl-2) is lower than the limit of detection of the assay used. Inhibition constants were determined using Wang's equation (Wang Z-X).
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 922.5, ALogP 8.41, HBA 12, HBD 3, PSA 171.61, QED 0.06
Compound (SMILES): Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIKey: QCQQONWEDCOTBV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 658.83, ALogP 7.59, HBA 8, HBD 2, PSA 113.24, QED 0.19
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-IJLUTSLNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK-2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.38, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1-c1ccncc1
InChIKey: HGRGBTOFFWBXHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.4, ALogP 4.18, HBA 5, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)ccn1
InChIKey: NOIUQKMOVSFHCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.42, ALogP 3.76, HBA 6, HBD 3, PSA 119.81, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)cn1
InChIKey: UXKHBSKXYJUFJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.42, ALogP 3.76, HBA 6, HBD 3, PSA 119.81, QED 0.48
Compound (SMILES): Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1-c1cccnc1N
InChIKey: ITKWGXVYWSDMPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 3, PSA 119.81, QED 0.46
Compound (SMILES): Nc1cncc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)n1
InChIKey: AQEZXJQHJXDUQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.41, ALogP 3.16, HBA 7, HBD 3, PSA 132.7, QED 0.48
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ccn1
InChIKey: VCWYGZSNHAMWHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 3, PSA 119.81, QED 0.46
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ncn1
InChIKey: GBPGFWBSOAIUBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.4, ALogP 3.3, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): Nc1nccc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)n1
InChIKey: DRMHBTZKBJCWJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.4, ALogP 3.3, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)cc(N)n1
InChIKey: KZHXQFLEOUMPQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 414.44, ALogP 4.07, HBA 6, HBD 3, PSA 119.81, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)cc(N)n1
InChIKey: FSSRHPQALVHSDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 432.43, ALogP 4.21, HBA 6, HBD 3, PSA 119.81, QED 0.44
Compound (SMILES): COc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)cc(N)n1
InChIKey: VRXVVYLRRRYISH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 448.43, ALogP 3.91, HBA 7, HBD 3, PSA 129.04, QED 0.42
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)nc(N)n1
InChIKey: DUIYQEGWIKOTCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.42, ALogP 2.74, HBA 8, HBD 4, PSA 158.72, QED 0.4
Compound (SMILES): Cc1nc(N)cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)n1
InChIKey: PSCXYGVATWDZRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 433.42, ALogP 3.6, HBA 7, HBD 3, PSA 132.7, QED 0.45
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)nc(C(F)(F)F)n1
InChIKey: CFRYTRUSLCEOBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 487.39, ALogP 4.31, HBA 7, HBD 3, PSA 132.7, QED 0.37
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)nc(C(F)(F)F)n1
InChIKey: UJBYRAUXLUMCGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 458.43, ALogP 3.49, HBA 9, HBD 3, PSA 145.59, QED 0.42
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)nc(N)n1
InChIKey: KSCWGDPPXFFNAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 404.46, ALogP 2.78, HBA 9, HBD 3, PSA 145.59, QED 0.47
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)nc(N)n1
InChIKey: KIWYXLCUGIVRNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 415.43, ALogP 3.46, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): Oc1ccc(-c2cc3cccc(Cl)c3o2)cc1
InChIKey: LHBDJOOCOGNAPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine BChE using S-butyrylthiocholine chloride as substrate assessed as enzyme-substrate complex by Lineweaver-Burk reciprocal plot method
Measurement: Ki = 87400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 244.68, ALogP 4.46, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: QHWYQHKGOYXAON-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human N-terminal GST-tagged TRKA cytoplasmic domain (436 to 790 residues) expressed in baculovirus expression system using fluorescence labelled CSKtide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 411.51, ALogP 4.14, HBA 4, HBD 2, PSA 64.26, QED 0.52