lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(OC)c3F)s2)c1
InChIKey: XXGYSORRVIEKQF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.43, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1F
InChIKey: XKSCIJURQXCMAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.43, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3F)s2)c1
InChIKey: RXAOGMJZIIAPAS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.43, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3c(F)ccc(OC)c3F)s2)c1
InChIKey: OBWZVZPRFAHVOO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 389.42, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccc(OC)c(F)c3)s2)c1
InChIKey: JJJNBNRLZNDSMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.43, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccc(OC)cc3OC)s2)c1
InChIKey: QMPAVJPWVCZIMK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 383.47, ALogP 4.72, HBA 5, HBD 0, PSA 48, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: PBNLBKOTKWEEKO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.42, ALogP 4.71, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C(F)(F)F)c3)s2)c1
InChIKey: PFARAXDDDXTNFL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.41, ALogP 5.72, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIKey: PUINHTIQEGQFLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.34, ALogP 5.66, HBA 6, HBD 1, PSA 86.11, QED 0.36
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: JUCACKLNHTWUCA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.34, ALogP 4.92, HBA 7, HBD 1, PSA 99, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: BZHXHYQSHOIRAH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 22451 nM (pChEMBL 4.650000095367432)
Descriptors: MW 530.91, ALogP 6, HBA 7, HBD 1, PSA 94.07, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: WAHPFNHELVVPSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 25786 nM (pChEMBL 4.590000152587891)
Descriptors: MW 499.38, ALogP 5.58, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: KUEGRSXKAHKHIA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.92, ALogP 4.32, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIKey: JZSAEDAGEJMPGI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 476.47, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCCCC2)CC1
InChIKey: SULYANFVOINRHV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 443.56, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCCCC2)CC1
InChIKey: VNRQMGBLGVTSBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 476.47, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(OC)cc(C(F)(F)F)cc3C(F)(F)F)CCCCC2)CC1
InChIKey: DDZGMGTXMYWFBR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 573.6, ALogP 4.52, HBA 5, HBD 1, PSA 78.95, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(OC)cc(F)cc3SC)CCCCC2)CC1
InChIKey: SHMQHQQTMWPILC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 501.69, ALogP 3.35, HBA 6, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1
InChIKey: FGMUHFCARDYHEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): CC(C)(C)n1nc(Cc2cc(F)cc(F)c2)c2c(N)ncnc21
InChIKey: GFAVGLXIXAHTSJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 31.86 nM (pChEMBL 7.5)
Descriptors: MW 317.34, ALogP 3.03, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: VYDBKDXQXXHCLQ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.81, ALogP 3.41, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(-c4ccccc4)c3)s2)c1
InChIKey: MRSPFMODVSZCKI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.52, ALogP 6.37, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)cc1
InChIKey: XISHUJLWMPRKSU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)c1
InChIKey: BTXOYSPNQOWPQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 7593 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccccc3)s2)c1
InChIKey: JRMPTZKPTMXONI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.42, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)c1
InChIKey: BABRITZRSIMSNK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 6752 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1
InChIKey: UPDOPECMFVQKEC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.49, ALogP 4.77, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(SC)c3)s2)c1
InChIKey: WATDSOFOVHXELL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 369.51, ALogP 5.42, HBA 4, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1
InChIKey: LLSYUEYMQNQWIE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.44, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1cccc(-c2cccc(C(=O)N(C)c3cccc(OC)c3)c2)c1
InChIKey: XUXWVBNKIAMMQT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabeled, [2,4,6,7-3H]-estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.41, ALogP 4.65, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1
InChIKey: XMPJICVFSDYOEG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of GST-tagged wild-type human CRBN incubated for about 3 hrs by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 274.23, ALogP -0.21, HBA 5, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): O=C1CCC(N2Cc3c(O)cccc3C2=O)C(=O)N1
InChIKey: HGPRKOYQOBYISD-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of GST-tagged wild-type human CRBN incubated for about 3 hrs by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 260.25, ALogP 0.15, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2
InChIKey: KOQSEURLFTUQRS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.79, ALogP 4.18, HBA 4, HBD 3, PSA 79.09, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cn(C)c(C(C)(O)C(F)(F)F)n1
InChIKey: KEQKJYAUPNCMBM-VCQTYVLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 518.46, ALogP 3.25, HBA 6, HBD 1, PSA 78.67, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nc(C(C)(O)C(F)(F)F)n(C)n1
InChIKey: WCHWVXBWPCIHNH-HQNRFAHOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 519.44, ALogP 2.64, HBA 7, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-VCQTYVLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-PIGZYNQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-DIFFPNOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: CGZVGIXYFOOWKJ-ADLMAVQZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1
InChIKey: CGZVGIXYFOOWKJ-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)cc1
InChIKey: XTHPPYUOTCUZNL-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)cc1
InChIKey: XTHPPYUOTCUZNL-BLVKFPJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: DJWGTNCIAUYYCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.44, ALogP 3.29, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.28, ALogP 3.87, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HTYBEXPZARGDNU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.8, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.74
Compound (SMILES): Cl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIKey: MDIWHQTUADQJAY-BHDTVMLSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant cathepsin-D expressed in baculovirus-infected insect sf9 cells using Ac- E-D(EDANS)-KPILFFRLG-K(Dabcyl)-E-Amid as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.93, ALogP 5.56, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): Cc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: VCJVBLBICBKOAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 225.25, ALogP 1.71, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: OSXQTDKHWVGIFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: MLXRXENPLDYOCG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.35, ALogP 2.99, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: FABCEMYYUZWPKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor measured by radioligand-based affinity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 329.36, ALogP 3.38, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ITOFPJRDSCGOSA-KZLRUDJFSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: Displacement of ephrin-B1-Fc from EphB6 receptor Fc ectodomain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 562.8, ALogP 6.72, HBA 3, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-BLVKFPJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AAAMYWMNTPTTKE-JDNHERCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.48, ALogP 2.44, HBA 7, HBD 2, PSA 116.83, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AAAMYWMNTPTTKE-ABKXIKBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.48, ALogP 2.44, HBA 7, HBD 2, PSA 116.83, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]-Cortisone as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-QGHHPUGFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(O)(c2nnc[nH]2)C(F)(F)F)s1
InChIKey: KVSGEZFBKHGMCN-SSJGJQFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.52, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
InChIKey: UPFLMJBXADQZST-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 315.71, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HWARRBNHGPIIKB-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.25, ALogP 5.97, HBA 3, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Competitive binding affinity to human beta-catenin (142 to 686) assessed as inhibition of C-terminally fluorescein-labeled Tcf4 interaction after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1
InChIKey: ARJLZIQJKVTPEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncn1
InChIKey: KQHRBDBWQHZROV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): COc1ccc2c(c1)nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZAEMYFFMEAIBNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: JPFCWDRTNCFWON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PYOBCYYRODZSOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): COc1ccc2nc(C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VHSSLGBFNUZSPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OCUOOPBMSRLORM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.49, ALogP 2.01, HBA 9, HBD 0, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc2c(c1)nc(C(C)C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: MBYHRKYXXULHCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): COc1ccc2nc(C(C)C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VGHPEXHAAUGVIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): Cl.N=C(N)Nc1ccc(O)cc1
InChIKey: IFHCVRXNEVZWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 151.17, ALogP 0.7, HBA 2, HBD 4, PSA 82.13, QED 0.27
Compound (SMILES): Cl.N=C(N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XSMKDMWPIUVIMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 242.3, ALogP -0.64, HBA 3, HBD 4, PSA 122.06, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-SUYFBKLISA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-CPPXKNBNSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-OJAPUXPCSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-WHYFJZPVSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnn(n2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: QKEIJNZWIGKNBT-SLQHSKKLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: JSDPDCDUZOOHPM-YCBCECCRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: WHWOKCXFZWQNSB-SLQHSKKLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnnc2-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: XWMICCNJUKWEMB-YCBCECCRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: HEXVAEOXQIHDTH-MZWYABKVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 604.8, ALogP 4.04, HBA 11, HBD 2, PSA 145.17, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: HIEVIRSGDZBQRD-OTEICFHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC2 expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 478.6, ALogP 1.35, HBA 10, HBD 3, PSA 128.1, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IFJBHFDNYBNAFZ-XQNSMLJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE measured for 1 min by Ellman's method
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 365.48, ALogP 3.1, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PZUITVNJLUHHRJ-JJIBRWJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine BuChE by Lineweaver-Burk plot analysis
Measurement: Ki = 31500 nM (pChEMBL 4.5)
Descriptors: MW 379.5, ALogP 3.49, HBA 4, HBD 1, PSA 53.93, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3Cl)C[C@@H]1N2C
InChIKey: GMQDRAINJQKNMS-VZAMPYOESA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at muscarinic M2 receptor in guinea pig left atria assessed as inhibition of carbachol-induced bradycardia
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.8, ALogP 2.66, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])C[C@@H]1N2C
InChIKey: FSGYKLAGSGORJN-VZAMPYOESA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at muscarinic M2 receptor in guinea pig left atria assessed as inhibition of carbachol-induced bradycardia
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.36, ALogP 1.92, HBA 7, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIKey: PQJZUIOEFRGPGF-YVSFHVDLSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at muscarinic M2 receptor in guinea pig left atria assessed as inhibition of carbachol-induced bradycardia
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.38, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIKey: DLIFIQGFJYIOIZ-FZKCQIBNSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at muscarinic M2 receptor in guinea pig left atria assessed as inhibition of carbachol-induced bradycardia
Measurement: Kd = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 303.36, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1
InChIKey: RRESDMSNRHUMGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 40740 nM (pChEMBL 4.389999866485596)
Descriptors: MW 371.82, ALogP 4.01, HBA 4, HBD 1, PSA 68.53, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WSJYANUXYPFGPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 35730 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: UEEDYBNIUXWFAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.76, ALogP 4.06, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IXPHIGAYXJJXNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 80950 nM (pChEMBL 4.090000152587891)
Descriptors: MW 488.87, ALogP 3.81, HBA 6, HBD 1, PSA 94.47, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LOPOBSJDASSEKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.84, ALogP 3.5, HBA 6, HBD 1, PSA 94.47, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JBMSOEFHPCTJTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 30710 nM (pChEMBL 4.510000228881836)
Descriptors: MW 385.85, ALogP 4.57, HBA 4, HBD 1, PSA 68.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: PLYKGAOPLXCEPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.93, ALogP 3.31, HBA 6, HBD 1, PSA 94.47, QED 0.62