lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1)c1cccc(O)c1
InChIKey: WGXHEWUEBOMFSQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.47, ALogP 5.31, HBA 5, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): CN(C(=O)c1cccc(O)c1)c1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: YUTGRFKCRCLPIJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.5, ALogP 5.33, HBA 5, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)cc1
InChIKey: RYDBWMYLCUMDDA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.54, ALogP 5.02, HBA 6, HBD 2, PSA 107.26, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)s1
InChIKey: STNGXKUJKRJGGA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 480.52, ALogP 5.06, HBA 7, HBD 2, PSA 126.61, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)s1
InChIKey: XBKZICQHPOWSAK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.52, ALogP 5.06, HBA 7, HBD 2, PSA 126.61, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)s1
InChIKey: YSHPCFMDAQOPSD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.52, ALogP 5.06, HBA 7, HBD 2, PSA 126.61, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3[N+](=O)[O-])c2)s1
InChIKey: XFNYGFHYWWCAAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 525.52, ALogP 4.97, HBA 9, HBD 2, PSA 169.75, QED 0.18
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3F)c2)s1
InChIKey: YAWNPGYFKDWYQU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)s1
InChIKey: DSMSHFYLXDHWPN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1
InChIKey: JGQWVZJCURWRNJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)s1
InChIKey: ALZBLGWAYCLXEF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 514.42, ALogP 5.92, HBA 5, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)c2)s1
InChIKey: FCHCXGVIILLVME-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 550.4, ALogP 6.19, HBA 5, HBD 2, PSA 83.47, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)c2)s1
InChIKey: NEQXMVHXCSLHPT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 520.42, ALogP 6.16, HBA 6, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: BMKOUCJMXNCXLU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.55, ALogP 5.16, HBA 6, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: QGKVRNSTDNHRFM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.58, ALogP 5.11, HBA 6, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: JWBIUEVLWRKQEB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 449.55, ALogP 5.46, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: PSHARJAIZXKIHX-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 468.51, ALogP 5.89, HBA 6, HBD 0, PSA 74.97, QED 0.14
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIKey: OOBTUMRUJIOXHO-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1
InChIKey: DMRJQDWCIVTCSF-SEYMNPNRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(OC)ccc3oc2=O)cc1
InChIKey: DCZTVFYOBKREAY-WPLHEFJGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIKey: ZPIHMHCDUNMRLV-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIKey: DNFLFTCBSYKFOU-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 482.53, ALogP 6.19, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(C)cc3oc2=O)cc1
InChIKey: GCJZTWGSGWVZNN-NOQWHZBDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 58190 nM (pChEMBL 4.239999771118164)
Descriptors: MW 482.53, ALogP 6.19, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: FBQVQKYVCMQYHH-UXKPLKHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 482.53, ALogP 6.19, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(F)ccc3oc2=O)cc1
InChIKey: NJDBZDHIZHXLCY-MECPWLEMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 44270 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.5, ALogP 6.02, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(Cl)cc3oc2=O)cc1
InChIKey: YPOIKOYWOZFNKV-RTYMFESYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 502.95, ALogP 6.54, HBA 6, HBD 0, PSA 74.97, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: YPCGYAJVWZFDRM-FARYQAKQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin 1 receptor expressed in HEK293 cells by AlphaScreen cAMP assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1594.88
Compound (SMILES): Cc1c(Oc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: PCTQWSQPRZFIMC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.94, ALogP 4.12, HBA 8, HBD 0, PSA 106.8, QED 0.62
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIKey: KVLGFMVRLPXNIB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.97, ALogP 4.6, HBA 8, HBD 1, PSA 109.6, QED 0.67
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIKey: BYYUQXQZCAHDIN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 539.05, ALogP 4.13, HBA 9, HBD 1, PSA 119.95, QED 0.6
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(S(=O)(=O)C1CC1)C2
InChIKey: YVVXUESAUMDUNI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.99, ALogP 2.87, HBA 8, HBD 1, PSA 117.44, QED 0.66
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC(C)(C)C)C2
InChIKey: ZHODOKDBUPKJHF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.97, ALogP 4.31, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): Cc1ncccc1Nc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: XJWSKHPCAXUEOL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.1, HBA 8, HBD 1, PSA 98.7, QED 0.78
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1
InChIKey: MLASPWOAHBDBIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 520.58, ALogP 3.37, HBA 9, HBD 1, PSA 119.95, QED 0.61
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: ODKWOPBKCDCLCQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.96, ALogP 4.07, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): COc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: MLWRYMBTUPBRDD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.96, ALogP 3.77, HBA 9, HBD 1, PSA 118.83, QED 0.63
Compound (SMILES): COc1ccc(CCOC(=O)C2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: LREPVNCKBAPXFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.49, ALogP 3.45, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(CCOC(=O)C2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: OPURXCGDAMNMQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.46, ALogP 3.44, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: WFVHJKOXFHWPIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: YSGQXZGDFDFWGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.48, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: YXGVPWUJZGXZLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.52, ALogP 3.84, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc(CCC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: MOXAZUHAPUILEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.49, ALogP 3.83, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: GXZBAYCWADAORP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.53, ALogP 3.42, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc(CCC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: SFGNFMORMGLQMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.51, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: IIMVXAUGGZVGEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.53, ALogP 3.64, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1ccc(CCOC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: IHSFSTYDYRRQHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.5, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: CWMNPHKHIXRHRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 3.21, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): COc1ccc(CCNC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: LLZBHPGNKFIHAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.52, ALogP 3.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: YTJXXDVLDUKYHV-LJAQVGFWSA-N
Target: Putative lanosterol 14-alpha-demethylase (SINGLE PROTEIN), Leishmania infantum
UniProt: A2TEF2
Assay: Binding affinity to Leishmania infantum CYP51 expressed in Escherichia coli
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 547.57, ALogP 6.72, HBA 6, HBD 1, PSA 85.84, QED 0.23
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: HSQQWDUUFGXQKN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 3.99, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): O=C(O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P38169
Assay: Inhibition of yeast KMO
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)C[C@H](N)C(=O)O)cc1
InChIKey: JLNPBBSGBIACRH-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat KATII
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 285.32, ALogP 0.46, HBA 5, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: RMRIFXKPKUCHRY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 449.55, ALogP 5.46, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c(F)c1
InChIKey: LKWTVUPGQRNWSI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 483.54, ALogP 5.3, HBA 6, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(O)cc3F)c2)s1
InChIKey: JQKHUWKLJDGCED-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.52, ALogP 5, HBA 6, HBD 3, PSA 103.7, QED 0.35
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: AALHZGMCQSLBNY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.34, ALogP 4.21, HBA 4, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: FUEBVUVFPJRPIE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 634.4, ALogP 7.09, HBA 6, HBD 2, PSA 92.7, QED 0.17
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: VPUOBTGZCXRQOY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.5, ALogP 6.33, HBA 6, HBD 2, PSA 92.7, QED 0.21
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: XPRMXEDUCYZGTN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.5, ALogP 6.45, HBA 5, HBD 2, PSA 83.47, QED 0.22
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: NSJGLJWRPZGJSH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 472.49, ALogP 4.83, HBA 6, HBD 2, PSA 96.36, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)c2)c1
InChIKey: BPWHZPFCTAZPMO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 475.5, ALogP 4.16, HBA 7, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: NHHPAMOIGPIXHF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.47, ALogP 4.53, HBA 5, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: ARYRCGSUJZWHTF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.5, ALogP 4.84, HBA 5, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIKey: HXDPJZZZCAYSRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.53, ALogP 4.87, HBA 5, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2cc(Nc3ccc(C#N)cc3Cl)ncn2)CC1
InChIKey: JLJVLLNZCMNSLJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 469.93, ALogP 3.76, HBA 8, HBD 1, PSA 109.6, QED 0.7
Compound (SMILES): COc1c(Nc2ccc(C#N)cc2F)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: DLTGSAWGCDANNP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 483.5, ALogP 3.25, HBA 9, HBD 1, PSA 118.83, QED 0.66
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2COCC(C1)N2S(=O)(=O)C1CC1
InChIKey: JWHKXNLBDHGTSF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.99, ALogP 3.16, HBA 8, HBD 1, PSA 117.44, QED 0.66
Compound (SMILES): O=C1c2ccccc2-c2c1oc1ccccc1c2=O
InChIKey: CXXCRLLJRGEAJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by radiometric analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.24, ALogP 3, HBA 3, HBD 0, PSA 47.28, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: OQKABKQHXVJGKK-XCZPVHLTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 667.53, ALogP 5.15, HBA 7, HBD 2, PSA 155.79, QED 0.13
Compound (SMILES): O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: LPRJNULURVOLPV-NSOVKSMOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 633.08, ALogP 4.49, HBA 7, HBD 2, PSA 155.79, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4cccc(C)c4)cc3)C2=O)cc1
InChIKey: NQCKTLVJCZRTNE-KYJUHHDHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.69, ALogP 4.55, HBA 5, HBD 2, PSA 112.65, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)c1
InChIKey: RKJXISLZPZCUCS-YTMVLYRLSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 647.11, ALogP 4.8, HBA 7, HBD 2, PSA 155.79, QED 0.14
Compound (SMILES): O=Cc1ccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIKey: PBLHMWGKXSXLDD-YTMVLYRLSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 661.09, ALogP 4.31, HBA 8, HBD 2, PSA 172.86, QED 0.1
Compound (SMILES): O=C1NCCc2ccc(F)cc21
InChIKey: YEFGFHFWYZFNDW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 165.17, ALogP 1.11, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C1NCCc2ccc(Br)cc21
InChIKey: DRDDOAWCDDBYHZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(=O)NCC2
InChIKey: WVWNQPALSDVRTJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C1NCCc2ccc(C(F)(F)F)cc21
InChIKey: PWZSJDNHPNHZMD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 215.17, ALogP 1.99, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)NCC2
InChIKey: QBEYUVIGABSXEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.2, ALogP 0.98, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIKey: DEYSFEQWDNFNBI-AXYLIBAESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 552.76, ALogP 4.11, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1C[C@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: AWDASZHUUNMKJV-LJYFGRIRSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 648.5, ALogP -0.42, HBA 13, HBD 7, PSA 262.22, QED 0.14
Compound (SMILES): CC(=O)NC[C@@H]1CCC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(P(=O)([O-])[O-])[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: URQOEXYFGCDCTI-JIASGISESA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 648.5, ALogP -0.42, HBA 13, HBD 7, PSA 262.22, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2)OC(C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])=C[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: AUKRTEJKPBDVMA-WBLRXMGZSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 664.45, ALogP -1.73, HBA 15, HBD 8, PSA 291.68, QED 0.12
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc2cn[nH]c12
InChIKey: PHZSAXXRIDTPNJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2)cc2cn[nH]c12
InChIKey: ZNDWZFDTNKICTH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc2cn[nH]c12
InChIKey: BLXPQTMNYUXYSP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: YEEUURWABWXHDJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc2cn[nH]c12
InChIKey: VBRIDOROBYYVSA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc2cn[nH]c12
InChIKey: MUXQLNFGXDGLJG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.43, ALogP 2.56, HBA 4, HBD 1, PSA 78.53, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OCC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: IKLNWGFBOHSGIR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.51, ALogP 3.59, HBA 4, HBD 1, PSA 78.53, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)O[C@H](C)c2ccccc2)C3)cc2cn[nH]c12
InChIKey: QWYDQOKOJKECFO-GOSISDBHSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.52, ALogP 4.31, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)C)C3)CC2)cc2cn[nH]c12
InChIKey: PMRMLBMNKQFKNR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OCC(C)(C)C)C3)CC2)cc2cn[nH]c12
InChIKey: DHJDJBCHPIKMML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.53, ALogP 3.98, HBA 4, HBD 1, PSA 78.53, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OCc4ccccc4)C3)CC2)cc2cn[nH]c12
InChIKey: QFGBIKWNMFNJFS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.52, ALogP 4.14, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2cn[nH]c12
InChIKey: JFJFSDOXASOCAD-LJQANCHMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.55, ALogP 4.7, HBA 4, HBD 1, PSA 78.53, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2C)CN(C(=O)OC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: GWCIKWDAOJYGQQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3C)cc2cn[nH]c12
InChIKey: WRUILKJTHUVLGG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2C)cc2cn[nH]c12
InChIKey: GVBCUWFZVPUNCH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 412.53, ALogP 4.12, HBA 4, HBD 1, PSA 78.53, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2C)C[C@H](C)N(C(=O)OCC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: FSHHIYCYKBYPLX-SGKRCEGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.59, ALogP 4.76, HBA 4, HBD 1, PSA 78.53, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2C)C[C@@H](C)N(C(=O)OCC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: FSHHIYCYKBYPLX-JXHCQPQMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.59, ALogP 4.76, HBA 4, HBD 1, PSA 78.53, QED 0.73