lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: MJSKEDRBWNTDDQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.08, HBA 5, HBD 2, PSA 87.46, QED 0.69
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIKey: TZQYGUXXSBOTLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.46, ALogP 3.59, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: MSBZVAMHTHAVAO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 376.46, ALogP 3.59, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CS(=O)(=O)Oc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: CHHBWTRRCBETDI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.51, ALogP 2.72, HBA 7, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): O=C(O)COc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: OOIOJHGTQKYDBE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 2.85, HBA 6, HBD 2, PSA 96.69, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(F)cc1O
InChIKey: CKYOSWZQMHVEIY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 368.41, ALogP 3.23, HBA 5, HBD 2, PSA 70.39, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1
InChIKey: WLMAHUGJWNORQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 520.3, ALogP 6.3, HBA 4, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): COC(=O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIKey: SMENMHUXWSBEAT-IFPLKCGESA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.68, ALogP 3.55, HBA 9, HBD 3, PSA 117.81, QED 0.21
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCI)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: KRVOPWUJYRUGHK-BDHVOXNPSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 571.56, ALogP 4.81, HBA 7, HBD 3, PSA 91.51, QED 0.13
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCSC3=N[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O3)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: VAXWWFZIAPTVKD-AXXYRMHMSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 664.88, ALogP 2.3, HBA 14, HBD 6, PSA 183.02, QED 0.11
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCF)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: CROBGKVKJCOLFO-BDHVOXNPSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 463.66, ALogP 4.34, HBA 7, HBD 3, PSA 91.51, QED 0.28
Compound (SMILES): OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1
InChIKey: VGMIDHGCFLZJGW-CTWRKMMKSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.67, ALogP 3.37, HBA 8, HBD 4, PSA 111.74, QED 0.25
Compound (SMILES): O=C(O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIKey: AVIPPTCISHRDPY-VOFPXKNKSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.65, ALogP 3.46, HBA 8, HBD 4, PSA 128.81, QED 0.24
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cccc12
InChIKey: WJYTWJSTTBRXQA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 278.22, ALogP 1.79, HBA 4, HBD 3, PSA 133.53, QED 0.56
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Cl)c12
InChIKey: HEIBHUXQDSOJNM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 312.67, ALogP 2.44, HBA 4, HBD 3, PSA 133.53, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cc(Cl)cc12
InChIKey: SHHKTMLVDZWASS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.67, ALogP 2.44, HBA 4, HBD 3, PSA 133.53, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cc(Br)cc12
InChIKey: CHNNHAONWGJDFC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.12, ALogP 2.55, HBA 4, HBD 3, PSA 133.53, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1CCC(=O)O
InChIKey: ZUDIUTAUJKEZBC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.27, ALogP 2.27, HBA 5, HBD 2, PSA 122.53, QED 0.48
Compound (SMILES): Nc1cccc2c(CCC(=O)O)c(C(=O)O)[nH]c12
InChIKey: MCTFFQDTBHUMAF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.47, HBA 3, HBD 4, PSA 116.41, QED 0.61
Compound (SMILES): O=C(O)CCc1c(C(=O)O)n(CC2CC2)c2c([N+](=O)[O-])cccc12
InChIKey: ROEUAZRUVZKMQK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.31, ALogP 2.67, HBA 5, HBD 2, PSA 122.67, QED 0.59
Compound (SMILES): O=C(O)CCc1c(C(=O)O)n(Cc2ccccc2)c2c([N+](=O)[O-])cccc12
InChIKey: KKPQEVQZZBSNHM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.35, ALogP 3.31, HBA 5, HBD 2, PSA 122.67, QED 0.49
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3ccccc3)c12
InChIKey: KJGOCEFZABWYJB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.32, ALogP 3.46, HBA 4, HBD 3, PSA 133.53, QED 0.46
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3ccccc3F)c12
InChIKey: ZDFSLOSSDROWIJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.31, ALogP 3.6, HBA 4, HBD 3, PSA 133.53, QED 0.45
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3cccc(F)c3)c12
InChIKey: LTRFRKYBFVOSNV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.31, ALogP 3.6, HBA 4, HBD 3, PSA 133.53, QED 0.45
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3ccc(F)cc3)c12
InChIKey: FSGWHYYIWLVFRF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.31, ALogP 3.6, HBA 4, HBD 3, PSA 133.53, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)c(CCC(=O)O)c23)c1
InChIKey: PCLAOVQURZDPNJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.34, ALogP 3.47, HBA 5, HBD 3, PSA 142.76, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)c(CCC(=O)O)c23)cc1
InChIKey: VGMVWBWFXVWYNG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.34, ALogP 3.47, HBA 5, HBD 3, PSA 142.76, QED 0.42
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: FPKMNMDEZCMTGP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.32, ALogP 3.37, HBA 6, HBD 3, PSA 176.67, QED 0.4
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: UYQZOSCSHFRIAN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.32, ALogP 3.37, HBA 6, HBD 3, PSA 176.67, QED 0.4
Compound (SMILES): CCc1ccc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c12
InChIKey: GEOLZXZUXUPJMJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.27, ALogP 2.35, HBA 4, HBD 3, PSA 133.53, QED 0.55
Compound (SMILES): CC(C)Cc1ccc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c12
InChIKey: UKNHCKVMEDWMAH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.33, ALogP 2.99, HBA 4, HBD 3, PSA 133.53, QED 0.53
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Nc3ccccc3)c12
InChIKey: XPUQQZVQODUTDP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.33, ALogP 3.54, HBA 5, HBD 4, PSA 145.56, QED 0.37
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)c(CCC(=O)O)c23)c1
InChIKey: LRPGRFRZPRPLQR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 399.36, ALogP 3.54, HBA 6, HBD 4, PSA 154.79, QED 0.33
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)c(CCC(=O)O)c23)cc1
InChIKey: UKZNNPHDFJNBKR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.36, ALogP 3.54, HBA 6, HBD 4, PSA 154.79, QED 0.33
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cc(-c3ccccc3)cc12
InChIKey: CKBCZYODBUIIIX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.32, ALogP 3.46, HBA 4, HBD 3, PSA 133.53, QED 0.46
Compound (SMILES): CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIKey: YDOJXMQPAVTJEP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.33, ALogP 2.99, HBA 4, HBD 3, PSA 133.53, QED 0.53
Compound (SMILES): CCc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIKey: OTIRWRUDUCYTFJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.27, ALogP 2.35, HBA 4, HBD 3, PSA 133.53, QED 0.55
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cc(Nc3ccccc3)cc12
InChIKey: LABLRWADBTXOFO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.33, ALogP 3.54, HBA 5, HBD 4, PSA 145.56, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: VYZRFFKACXYYTB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.48, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: ILRPUAQKQAGJGT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.9, ALogP 4.87, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: BIQAWZQIFCXGLQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.45, ALogP 4.12, HBA 4, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
InChIKey: QJMVRFHARZVUJE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.48, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: DJMLFDIPYKFWOO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.48, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: QFWCYWASQLRABX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.44, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(c1ccccc1F)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: HAOYLIWOTNERSU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.44, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(c1cc(F)ccc1F)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: PNRATPPJHWZWRU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.43, ALogP 4.49, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C(c1ccncc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: ZTNYGCXOJYESLJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 355.44, ALogP 3.61, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: BPRDZUCBLIONCH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 19960 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.51, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: ZBTMLWNXQFQKOL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.54, ALogP 4.07, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: YKWNNGNJCOUZAJ-CCEZHUSRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.49, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)Nc1ccccc1
InChIKey: NZHAFHZFBGLKAF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.5, ALogP 4.01, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: DSMNMTIAUWKADX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.47, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: JBSAQPDRSCQASD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 45 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.47, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XDPPXXSXSZECJY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.5, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VOSYQVWUZLMYLT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.5, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HJEAXBLCWQIXHQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.91, ALogP 4.89, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YQMRGQUZHBLFSH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.46, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(c1cc(F)ccc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LXBBXGXBBHIUMG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.45, ALogP 4.51, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QIRBBJRUUTUFMY-WUKNDPDISA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.51, ALogP 4.63, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: VXPRLPJXOGZRAZ-QFIPXVFZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
Compound (SMILES): Cl[C@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: VXPRLPJXOGZRAZ-JOCHJYFZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CCc3ccccc3)c2n1
InChIKey: TWYBMYYYUNHDLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 361.47, ALogP 4.53, HBA 6, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): CSc1nc(Nc2cccc(F)c2)c2cnn(CCc3ccccc3)c2n1
InChIKey: RSZTXRLXERZWOZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.46, ALogP 4.67, HBA 6, HBD 1, PSA 55.63, QED 0.39
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CCc3ccccc3)c2n1
InChIKey: QQPMWDIPJYJOBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.37, ALogP 5.3, HBA 6, HBD 1, PSA 55.63, QED 0.33
Compound (SMILES): CSc1nc(Nc2cccc(O)c2)c2cnn(CCc3ccccc3)c2n1
InChIKey: UVACNPSFJYZFME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.47, ALogP 4.24, HBA 7, HBD 2, PSA 75.86, QED 0.39
Compound (SMILES): Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CCc2ccccc2)c1
InChIKey: QPZDOYCDYKNTMC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.05, ALogP 4.89, HBA 8, HBD 1, PSA 68.1, QED 0.26
Compound (SMILES): Cl.Oc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CCc2ccccc2)c1
InChIKey: GFJIPPHKTVNJDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.61, ALogP 3.94, HBA 9, HBD 2, PSA 88.33, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIKey: BBWSGQDBKFSUIV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 413.5, ALogP 2.03, HBA 6, HBD 2, PSA 110.32, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: WHBMGYFDSILCLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.5, ALogP 2.03, HBA 6, HBD 2, PSA 110.32, QED 0.64
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cccc(-c2nnn[nH]2)c1
InChIKey: GEORBVTUQOWIGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 2.56, HBA 7, HBD 2, PSA 104.62, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)ccc1Cl
InChIKey: XGBIWGOLMNIHTE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 447.95, ALogP 2.69, HBA 6, HBD 2, PSA 110.32, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)c(-n2cccn2)c1
InChIKey: STIZQKSJDWMFPM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.93, ALogP 4.22, HBA 6, HBD 1, PSA 67.98, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: GMCVIBDVLCHMNN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.31, ALogP 4.69, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cnccn1
InChIKey: ZXLYLXJETXPMDZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 336.4, ALogP 2.17, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)nc1
InChIKey: XCTOSBRBVBUSSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 3.09, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cn1
InChIKey: UDWMEJSZQCWBJH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.44, ALogP 3.09, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cccs1
InChIKey: BWSGHMDSHBFQMT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 340.45, ALogP 3.45, HBA 5, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)s1
InChIKey: TXZZDRODLKKDLE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 382.49, ALogP 3.65, HBA 6, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)s1
InChIKey: WBYHRCNDAGVNMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 87.46, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2s1
InChIKey: XCCZHGCDEGWFPR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.51, ALogP 4.6, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1nc2ccccc2s1
InChIKey: UBNJLTYQDKLAMB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.5, ALogP 3.99, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc[nH]1
InChIKey: BPAQFXCMGHLBBF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.4, ALogP 2.71, HBA 4, HBD 2, PSA 65.95, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccn[nH]1
InChIKey: VYRGAYCCDVCPFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 324.39, ALogP 2.11, HBA 5, HBD 2, PSA 78.84, QED 0.75
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccccc2n1CCN1CCCC1
InChIKey: UGBPFTYLROBQSJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.43, ALogP 2.72, HBA 5, HBD 1, PSA 55.09, QED 0.78
Compound (SMILES): CSc1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: AYSIOQRTCLFLJW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.49, ALogP 3.43, HBA 5, HBD 2, PSA 65.95, QED 0.65
Compound (SMILES): CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: RYHVNQRCDTWLKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.49, ALogP 2.12, HBA 6, HBD 2, PSA 100.09, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2[nH]1
InChIKey: LDIAEHPRJRMEHP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.46, ALogP 3.87, HBA 4, HBD 2, PSA 65.95, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CC[C@H](O)C1)c1ccc(Cl)cc1
InChIKey: MTTFTOLSXOKFQE-INIZCTEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.87, ALogP 3.01, HBA 5, HBD 2, PSA 70.39, QED 0.71
Compound (SMILES): O=C(Nc1nc2cccnc2n1CCN1CCCC1)c1ccc(Cl)cc1
InChIKey: COPRXHFVKPODSK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.86, ALogP 3.43, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3cccnc3n2CCN2CCCC2)c1
InChIKey: AIQIQRHMEFDXQH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.48, ALogP 1.51, HBA 7, HBD 2, PSA 112.98, QED 0.65
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: IDBCBZJZWOIXAJ-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: CKJGKUPSYYISLV-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: IYTNNMPYEWDEHJ-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12
InChIKey: GMSMNFLOLDTIQR-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCCOC3)cc12
InChIKey: UHBPCOMKMBAFLR-YKHFMZSMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-RDPSFJRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-YKSBVNFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCOCC3)cc12
InChIKey: TWORUQGCJKLJAV-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.44, ALogP 2.81, HBA 8, HBD 1, PSA 95.09, QED 0.62
Compound (SMILES): CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: PVJJFNSNIZOVEV-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.5, ALogP 3.59, HBA 8, HBD 1, PSA 95.09, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12
InChIKey: USDXESLWXNWPPR-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.45, ALogP 4.21, HBA 7, HBD 1, PSA 85.86, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12
InChIKey: NHLOKTOKJREQAY-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.42, ALogP 3.82, HBA 7, HBD 1, PSA 85.86, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-PSLXWICFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-FATZIPQQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccc3)cc12
InChIKey: HIIPZOQRFDBJLI-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.44, ALogP 4.64, HBA 6, HBD 1, PSA 82.62, QED 0.47