lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCCO)cc12
InChIKey: OEYIYRQNJWLEJP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR transfected in human HepG2 cells co-transfected with pSG5-RXR/pCMV-beta-galactosidase/p(CYP3A4)-TK-Luc assessed as inhibition of rifaximin-induced transactivation after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.35, ALogP 3.32, HBA 4, HBD 4, PSA 85.71, QED 0.43
Compound (SMILES): CC(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: ABLRUBDAIDDHIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 238.29, ALogP 2.66, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: ZCYDYYQPVZANJE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 252.32, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C(C1CC1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: UYFUCLREFZXQTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.33, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC(C)C(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: WMIJFOOJOHAHDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.34, ALogP 3.29, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(CCCl)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: QJSSVJLNTLVLGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.76, ALogP 3.27, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: QSTFCMPUTOKTPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 2833 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.35, ALogP 4.09, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(-c4cccnc4)ccc32)cc1
InChIKey: LWHUIRVPCRTFMW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 330.39, ALogP 3.96, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): COc1cccc(C(=O)N2CCc3cc(-c4cccnc4)ccc32)c1
InChIKey: QIQXRCAYJBPXCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.39, ALogP 3.96, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): O=C(c1cccs1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: RJCSNAJNRRXMNQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: HTRF-Based Assay : V79 cell lines stably expressing the either the human CYP11B2 or the human CYP11B1 enzyme were generated using a standard transfection protocol. V79 cells were transfected with plasmids pTriEx3-Hygro-hCyp11B2 or pTriEx3-Hygro-hCyp11B1 using Lipofectamine2000 reagent. V79 cells that stably express the human CYP11B2 or human CYP11B1 enzyme were selected for and maintained in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin for 2 weeks. Single cell clones were generated by infinite dilution in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin until single colonies were obtained. Clones V79-hCYP11B2-CLE9 and V79-hCYP11B1-CL8C7, were determined to produce the most aldosterone and cortisol, respectively, and were selected for inhibitor screening. For testing of inhibitors, cells were harvested at 80% confluency with 0.05% Trypsan-EDTA, washed once in PBS, and reconstituted in DMEM+0.1% BSA media at a cell concentration of 600,000 cells/mL for the CYP11B2 assay and 280,000 cells/mL for the CYP11B1 assay. 25 μL of cells were added to a 384 well tissue culture treated plate and mixed with 0.3 μL of inhibitor or DMSO (1% final DMSO concentration) for 1 hour at 37° C., 5% CO2. After pre-incubation with inhibitor, the reaction was initiated by adding 5 μL of substrate (final concentration of 125 nM 11-deoxycorticosterone for the CYP11B2 assay or 250 nM 11-deoxycortisol for the CYP11B1 assay). The reaction was carried out for 3 hours at 37° C., 5% CO2 and was stopped by harvesting the supernatants. The amount of product in the supernatant (aldosterone for CYP11B2 assay and cortisol for the CYP11B1 assay) was measured using HTRF-based assay kit (Aldosterone HTRF-CisBio#64ALDPEB, Cortisol HTRF-CisBio #63IDC002-CORT).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.39, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: CDMLOXJQTHQYGO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: HTRF-Based Assay : V79 cell lines stably expressing the either the human CYP11B2 or the human CYP11B1 enzyme were generated using a standard transfection protocol. V79 cells were transfected with plasmids pTriEx3-Hygro-hCyp11B2 or pTriEx3-Hygro-hCyp11B1 using Lipofectamine2000 reagent. V79 cells that stably express the human CYP11B2 or human CYP11B1 enzyme were selected for and maintained in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin for 2 weeks. Single cell clones were generated by infinite dilution in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin until single colonies were obtained. Clones V79-hCYP11B2-CLE9 and V79-hCYP11B1-CL8C7, were determined to produce the most aldosterone and cortisol, respectively, and were selected for inhibitor screening. For testing of inhibitors, cells were harvested at 80% confluency with 0.05% Trypsan-EDTA, washed once in PBS, and reconstituted in DMEM+0.1% BSA media at a cell concentration of 600,000 cells/mL for the CYP11B2 assay and 280,000 cells/mL for the CYP11B1 assay. 25 μL of cells were added to a 384 well tissue culture treated plate and mixed with 0.3 μL of inhibitor or DMSO (1% final DMSO concentration) for 1 hour at 37° C., 5% CO2. After pre-incubation with inhibitor, the reaction was initiated by adding 5 μL of substrate (final concentration of 125 nM 11-deoxycorticosterone for the CYP11B2 assay or 250 nM 11-deoxycortisol for the CYP11B1 assay). The reaction was carried out for 3 hours at 37° C., 5% CO2 and was stopped by harvesting the supernatants. The amount of product in the supernatant (aldosterone for CYP11B2 assay and cortisol for the CYP11B1 assay) was measured using HTRF-based assay kit (Aldosterone HTRF-CisBio#64ALDPEB, Cortisol HTRF-CisBio #63IDC002-CORT).
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.39, ALogP 3.88, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: GGUQKGJUINZXSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 288.35, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: KMPBWZLPWZAVKH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 302.38, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: ICZBOLDXWHXIOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: HTRF-Based Assay : V79 cell lines stably expressing the either the human CYP11B2 or the human CYP11B1 enzyme were generated using a standard transfection protocol. V79 cells were transfected with plasmids pTriEx3-Hygro-hCyp11B2 or pTriEx3-Hygro-hCyp11B1 using Lipofectamine2000 reagent. V79 cells that stably express the human CYP11B2 or human CYP11B1 enzyme were selected for and maintained in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin for 2 weeks. Single cell clones were generated by infinite dilution in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin until single colonies were obtained. Clones V79-hCYP11B2-CLE9 and V79-hCYP11B1-CL8C7, were determined to produce the most aldosterone and cortisol, respectively, and were selected for inhibitor screening. For testing of inhibitors, cells were harvested at 80% confluency with 0.05% Trypsan-EDTA, washed once in PBS, and reconstituted in DMEM+0.1% BSA media at a cell concentration of 600,000 cells/mL for the CYP11B2 assay and 280,000 cells/mL for the CYP11B1 assay. 25 μL of cells were added to a 384 well tissue culture treated plate and mixed with 0.3 μL of inhibitor or DMSO (1% final DMSO concentration) for 1 hour at 37° C., 5% CO2. After pre-incubation with inhibitor, the reaction was initiated by adding 5 μL of substrate (final concentration of 125 nM 11-deoxycorticosterone for the CYP11B2 assay or 250 nM 11-deoxycortisol for the CYP11B1 assay). The reaction was carried out for 3 hours at 37° C., 5% CO2 and was stopped by harvesting the supernatants. The amount of product in the supernatant (aldosterone for CYP11B2 assay and cortisol for the CYP11B1 assay) was measured using HTRF-based assay kit (Aldosterone HTRF-CisBio#64ALDPEB, Cortisol HTRF-CisBio #63IDC002-CORT).
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.39, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(C)C(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: OJJHVWKBYLNWAS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: HTRF-Based Assay : V79 cell lines stably expressing the either the human CYP11B2 or the human CYP11B1 enzyme were generated using a standard transfection protocol. V79 cells were transfected with plasmids pTriEx3-Hygro-hCyp11B2 or pTriEx3-Hygro-hCyp11B1 using Lipofectamine2000 reagent. V79 cells that stably express the human CYP11B2 or human CYP11B1 enzyme were selected for and maintained in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin for 2 weeks. Single cell clones were generated by infinite dilution in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin until single colonies were obtained. Clones V79-hCYP11B2-CLE9 and V79-hCYP11B1-CL8C7, were determined to produce the most aldosterone and cortisol, respectively, and were selected for inhibitor screening. For testing of inhibitors, cells were harvested at 80% confluency with 0.05% Trypsan-EDTA, washed once in PBS, and reconstituted in DMEM+0.1% BSA media at a cell concentration of 600,000 cells/mL for the CYP11B2 assay and 280,000 cells/mL for the CYP11B1 assay. 25 μL of cells were added to a 384 well tissue culture treated plate and mixed with 0.3 μL of inhibitor or DMSO (1% final DMSO concentration) for 1 hour at 37° C., 5% CO2. After pre-incubation with inhibitor, the reaction was initiated by adding 5 μL of substrate (final concentration of 125 nM 11-deoxycorticosterone for the CYP11B2 assay or 250 nM 11-deoxycortisol for the CYP11B1 assay). The reaction was carried out for 3 hours at 37° C., 5% CO2 and was stopped by harvesting the supernatants. The amount of product in the supernatant (aldosterone for CYP11B2 assay and cortisol for the CYP11B1 assay) was measured using HTRF-based assay kit (Aldosterone HTRF-CisBio#64ALDPEB, Cortisol HTRF-CisBio #63IDC002-CORT).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.4, ALogP 4.45, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(C#N)c3)ccc21
InChIKey: ZNZQNZVYAMQQIR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 263.3, ALogP 2.53, HBA 3, HBD 0, PSA 56.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21
InChIKey: JMIFAUSTXBALDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: HTRF-Based Assay : V79 cell lines stably expressing the either the human CYP11B2 or the human CYP11B1 enzyme were generated using a standard transfection protocol. V79 cells were transfected with plasmids pTriEx3-Hygro-hCyp11B2 or pTriEx3-Hygro-hCyp11B1 using Lipofectamine2000 reagent. V79 cells that stably express the human CYP11B2 or human CYP11B1 enzyme were selected for and maintained in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin for 2 weeks. Single cell clones were generated by infinite dilution in DMEM supplemented with 10% FBS and 400 μg/mL hygromycin until single colonies were obtained. Clones V79-hCYP11B2-CLE9 and V79-hCYP11B1-CL8C7, were determined to produce the most aldosterone and cortisol, respectively, and were selected for inhibitor screening. For testing of inhibitors, cells were harvested at 80% confluency with 0.05% Trypsan-EDTA, washed once in PBS, and reconstituted in DMEM+0.1% BSA media at a cell concentration of 600,000 cells/mL for the CYP11B2 assay and 280,000 cells/mL for the CYP11B1 assay. 25 μL of cells were added to a 384 well tissue culture treated plate and mixed with 0.3 μL of inhibitor or DMSO (1% final DMSO concentration) for 1 hour at 37° C., 5% CO2. After pre-incubation with inhibitor, the reaction was initiated by adding 5 μL of substrate (final concentration of 125 nM 11-deoxycorticosterone for the CYP11B2 assay or 250 nM 11-deoxycortisol for the CYP11B1 assay). The reaction was carried out for 3 hours at 37° C., 5% CO2 and was stopped by harvesting the supernatants. The amount of product in the supernatant (aldosterone for CYP11B2 assay and cortisol for the CYP11B1 assay) was measured using HTRF-based assay kit (Aldosterone HTRF-CisBio#64ALDPEB, Cortisol HTRF-CisBio #63IDC002-CORT).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.28, ALogP 2.8, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CC(=O)c1cncc(-c2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: FASXHQPWXOIXNU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 280.33, ALogP 2.86, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: HLBUWSIUHJUWML-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(C(C)O)c3)ccc21
InChIKey: LYJHVNQTZSAXBH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 282.34, ALogP 2.71, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(-c4ccccc4)c3)ccc21
InChIKey: TYNPACDMWSEFPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.39, ALogP 4.32, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: AUUYAKJPRWOIHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 252.32, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: LUZZJRBQZAYTCE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 266.34, ALogP 3.36, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC(=O)n1ccc2cc(-c3cccnc3)ccc21
InChIKey: MYHBLSHQWVTDMP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 236.27, ALogP 3.36, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(=O)n1ccc2cc(-c3cccnc3)ccc21
InChIKey: JVYLZWZPCIHMGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 250.3, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC(=O)n1ccc2cc(-c3cncc4ccccc34)ccc21
InChIKey: PCCKMWMFPXCDPG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 286.33, ALogP 4.52, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CC(=O)n1ccc2cc(-c3cnccc3C)ccc21
InChIKey: QEXKOIRRVCCVFP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 250.3, ALogP 3.67, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCC(=O)n1ccc2cc(-c3cnccc3C)ccc21
InChIKey: VOJUJMYKWGTJAD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 264.33, ALogP 4.06, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC1(O)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: WVDMHDQZEGPDPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.41, ALogP 2.15, HBA 5, HBD 3, PSA 95.83, QED 0.67
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CN(CCF)C4)c3)n[nH]c2C1
InChIKey: SDIIYFQWCHUACH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 450.56, ALogP 3.86, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(C(CS(C)(=O)=O)c5cccnc5)c4)c3CC1C2
InChIKey: UNOQZKVEUMPMMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 440.53, ALogP 2.01, HBA 7, HBD 2, PSA 122.63, QED 0.6
Compound (SMILES): CN1CCC2(CCc3c(C(=O)Nc4cnn(Cc5ccccc5)c4)n[nH]c3C2)C1=O
InChIKey: OHGAJAWPYZELNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.47, ALogP 2.24, HBA 5, HBD 2, PSA 95.91, QED 0.7
Compound (SMILES): O=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIKey: AARWDDKVRQFBKD-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.31, ALogP 2.44, HBA 5, HBD 0, PSA 76.57, QED 0.75
Compound (SMILES): CC(C)c1nc2c(s1)S(=O)(=O)CC(=O)N2Cc1ccc(F)c(OC(F)(F)F)c1
InChIKey: ZWDRWONPTSZBKW-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 438.42, ALogP 3.62, HBA 6, HBD 0, PSA 76.57, QED 0.68
Compound (SMILES): CC(c1ccc(F)c(OC(F)(F)F)c1)N1C(=O)CS(=O)(=O)c2ccsc21
InChIKey: JLDAMWQKGBMEFH-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.38, ALogP 3.67, HBA 5, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): O=C1CS(=O)(=O)c2sccc2N1Cc1ccc(F)c(OC(F)(F)F)c1
InChIKey: ODTLNSGLXHNJMR-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.36, ALogP 3.11, HBA 5, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): O=C1CSc2cccnc2N1Cc1cccc(OC(F)(F)F)c1
InChIKey: NCPJHYQGWPFKQN-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 340.33, ALogP 3.62, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)N1C(=O)CSc2cccnc21
InChIKey: LRPBZJNZJSRNQB-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 338.35, ALogP 4.3, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C1CSc2ccc(CO)nc2N1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PCDAJNVDWSQAJI-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.8, ALogP 3.89, HBA 4, HBD 1, PSA 53.43, QED 0.87
Compound (SMILES): CC(c1ccc(F)c(OC(F)(F)F)c1)N1C(=O)CSc2ncsc21
InChIKey: HSHNHQXVNDWYCU-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human KCa3.1 overexpressed in HEK293 cells assessed as thallium influx preincubated for 15 mins followed by thallium/ionomycin addition measured for 50 secs by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.37, ALogP 4.38, HBA 5, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN([C@@H]3CCc5cc(-c6ncccn6)ccc53)C4)nc2s1
InChIKey: KMTPPHHBYJEXPO-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 498.66, ALogP 4.32, HBA 7, HBD 0, PSA 66.63, QED 0.42
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN([C@@H]3CCc5cc(-c6ccc(C(N)=O)nc6)ccc53)C4)nc2s1
InChIKey: YXWNHDGDJFGTHE-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 540.69, ALogP 4.02, HBA 7, HBD 1, PSA 96.83, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ccncn5)ccc42)C3)nc1
InChIKey: CSNLTDSMWBAFOG-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccc(C)n5)ccc42)C3)nc1
InChIKey: KEHVZGBXBDJDMH-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1
InChIKey: NATXGJPPVHDYCP-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1
InChIKey: ZIUDADZJCKGWKR-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 512.68, ALogP 4.62, HBA 7, HBD 0, PSA 66.63, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)c(OC)c1.Cl
InChIKey: DQGXLJLUAATUSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.44, ALogP 4.62, HBA 5, HBD 2, PSA 72.06, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1.Cl
InChIKey: CRNLFOMLUQRZMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.42, ALogP 4.61, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): Cc1nc(N(C)c2ccccc2)c2[nH]cc(Cc3ccccc3)c2n1.Cl
InChIKey: OUVLUMPFWIQZSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.42, ALogP 4.63, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1.Cl
InChIKey: GVYILVRBAJBRKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 358.45, ALogP 4.63, HBA 4, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3cc[nH]c23)cc1.Cl
InChIKey: NMFPGPPYEDLRJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 268.32, ALogP 3.04, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): NC(=O)c1cccnc1OCc1ncc(-c2ccc(OCCCF)cc2Cl)cn1
InChIKey: BFSFXZZMJMKWAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 416.84, ALogP 3.61, HBA 6, HBD 1, PSA 100.22, QED 0.53
Compound (SMILES): CC(C)OCCOc1ccc(-c2cnc(COc3ncccc3C(N)=O)nc2)c(Cl)c1
InChIKey: UJJGSZMIXRBYEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 442.9, ALogP 3.67, HBA 7, HBD 1, PSA 109.45, QED 0.48
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BFMAQRHQZHOUNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BPQLDBJBCNRUFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: WADPCCHXMXQUNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.46, ALogP 2.23, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: SAESERORIVMSPN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 368.48, ALogP 2.8, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CCCCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: JSLJXGGWCIEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.51, ALogP 3.01, HBA 7, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CCCCC1)NO
InChIKey: UKQCLPKSHLEEQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.55, ALogP 3.72, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccccc1)NO
InChIKey: LOSDIZSZRWZVJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.5, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.3
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1)NO
InChIKey: QPIJNQANXMLLAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.49, ALogP 3.48, HBA 7, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1Cl)NO
InChIKey: SCKGXEPOGMMURF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.94, ALogP 4.13, HBA 7, HBD 3, PSA 104.21, QED 0.27
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccccc1Cl)NO
InChIKey: KRLBCZQLXZBKEL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.95, ALogP 3.99, HBA 7, HBD 3, PSA 104.21, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO
InChIKey: XJIIOWPKUDHNQA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.5, ALogP 3.25, HBA 9, HBD 3, PSA 147.35, QED 0.2
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1Cc1ccccc1)NO
InChIKey: LDOPDZBQHBLKBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.53, ALogP 3.26, HBA 7, HBD 3, PSA 104.21, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1CCOCc1ccccc1)NO
InChIKey: SBKCBHGSQFRBLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.58, ALogP 3.43, HBA 8, HBD 3, PSA 113.44, QED 0.22
Compound (SMILES): CC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: YFPIGRVZHDCNID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.5, ALogP 3.1, HBA 7, HBD 3, PSA 104.21, QED 0.37
Compound (SMILES): CC(C)(O)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: PGHPHBXMFGBLAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.51, ALogP 1.99, HBA 8, HBD 4, PSA 124.44, QED 0.29
Compound (SMILES): C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: RPZCUCSHYBAEFW-GORDUTHDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.47, ALogP 2.71, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): C=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: ZEWXNYYVUCFHEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.44, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: IYNWHVIBRDTPGU-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): CC(C)C1CC1c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: VRIIBGAQHXBNAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.55, ALogP 3.43, HBA 7, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(NCC[C@@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCC[C@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCCC(CF)N1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: QBRAQPXCJIBXIU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-NLRVBDNBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): O=C(O)c1csc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1
InChIKey: VQBHQKNPDJBYMG-BUVRLJJBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.52, ALogP 5.27, HBA 7, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-c2ccc3cccc(CNc4nc5ccccc5s4)c3c2)n1
InChIKey: QSUUQSOMEZWTBA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.49, ALogP 5.82, HBA 5, HBD 2, PSA 75.11, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2ccc3cccc(C(=O)Nc4nc5ccccc5s4)c3c2)n1
InChIKey: RZHNXZRGVLZQDO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.47, ALogP 5.46, HBA 5, HBD 2, PSA 92.18, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)C(CNc2nc4ccccc4s2)CCC3)n1
InChIKey: FPOQYZOPIMTCBV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.52, ALogP 5.59, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)C(C(=O)Nc2nc4ccccc4s2)CCC3)n1
InChIKey: WVFOPBUSNNLNOD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.5, ALogP 5.12, HBA 5, HBD 2, PSA 92.18, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)n1
InChIKey: XBXFJADFUJRUBK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.49, ALogP 5.04, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2ccc3ncc(C(=O)Nc4nc5ccccc5s4)n3c2)n1
InChIKey: FDVHXKFUFLDKAR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 415.43, ALogP 3.96, HBA 7, HBD 2, PSA 109.48, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2ccc3scc(C(=O)Nc4nc5ccccc5s4)c3c2)n1
InChIKey: DFXMSEFBVLBLNN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.5, ALogP 5.52, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2cn3cccc(C(=O)Nc4nc5ccccc5s4)c3n2)n1
InChIKey: FBFAGFZLYYDNCE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.43, ALogP 3.96, HBA 7, HBD 2, PSA 109.48, QED 0.46
Compound (SMILES): O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: RYOWVJPNKQIXMM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.49, ALogP 4.2, HBA 6, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: PHCCZZHEZZPUGG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.52, ALogP 4.27, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: ZTGIDKJVOKLBEV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 534.64, ALogP 5.99, HBA 6, HBD 2, PSA 95.42, QED 0.27
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: FGFSSZNVGXTQNC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.67, ALogP 6.38, HBA 6, HBD 2, PSA 95.42, QED 0.23
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: PKEFYKXFFFEGCZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 564.67, ALogP 6.22, HBA 7, HBD 2, PSA 104.65, QED 0.2
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: UGRNPJZPFFMRNS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 578.69, ALogP 6.61, HBA 7, HBD 2, PSA 104.65, QED 0.18