lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as decrease in formation of 4-hydroxymephenytoin from mephenytoin substrate after 60 mins by LC-MS/MS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): COC1Cc2ccccc2C2(CCCN(Cc3ccccc3)C2)O1
InChIKey: FGGLRQCCNIMLPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCCN1CCCC2(C1)OC(OC)Cc1ccccc12
InChIKey: RAQDULZLQRNSQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 3.32, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)C2)O1
InChIKey: KJPADGVBRUXDGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCc3ccccc3)C2)O1
InChIKey: SZKMNTJJJQIEAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 323.44, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)C2)O1
InChIKey: GCZKQSXITDZRGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIKey: WXYGKEYRLBEHNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 275.39, ALogP 2.93, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCCCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIKey: QVOZSXPZQUDNCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.5, ALogP 4.49, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COC1OC2(CCN(CCc3ccccc3)C2)c2ccccc21
InChIKey: NFJZXOGXNFLZDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 3.51, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1OC2(CCN(CCCCc3ccccc3)C2)c2ccccc21
InChIKey: FYTIWXPCVXQIHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 337.46, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIKey: LIJLWEYHDGHOCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 261.37, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCCCCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIKey: PVYPOQGJHDQGBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 317.47, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COC1OC2(CCN(CCCCn3ccnc3)C2)c2ccccc21
InChIKey: VXHNMCCMEHPVPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 2.94, HBA 5, HBD 0, PSA 39.52, QED 0.76
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: UESQXYVCMWWENY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by radioligand displacement assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COc1cccc(OC)c1C(=O)NCB(O)O
InChIKey: SXURQNHWSSEFLG-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 PBP using S2d as substrate incubated for 60 mins prior to substrate addition by DTNB-based spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.04
Compound (SMILES): O=C(NCB(O)O)c1c(F)cccc1F
InChIKey: AKEYJDGPXBVHGK-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 PBP using S2d as substrate incubated for 60 mins prior to substrate addition by DTNB-based spectrophotometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 214.96
Compound (SMILES): O=C(NCB(O)O)c1ccccc1Cl
InChIKey: LXIUYRUEMMFAQV-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 PBP using S2d as substrate incubated for 60 mins prior to substrate addition by DTNB-based spectrophotometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 213.43
Compound (SMILES): O=C(NCB(O)O)c1ccccc1[N+](=O)[O-]
InChIKey: JVDXOQKTWCZCLC-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 PBP using S2d as substrate incubated for 60 mins prior to substrate addition by DTNB-based spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.98
Compound (SMILES): O=C(NCB(O)O)c1ccccc1C(F)(F)F
InChIKey: VXPCKGWBOQCGNA-UHFFFAOYSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura sp. R39 PBP using S2d as substrate incubated for 60 mins prior to substrate addition by DTNB-based spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 246.98
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccccc1
InChIKey: AQDHIXOOWQTSRY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.4, ALogP 2.22, HBA 4, HBD 4, PSA 96.25, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccc(Br)cc1
InChIKey: VVYXOCVBGKNMAJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.3, ALogP 2.98, HBA 4, HBD 4, PSA 96.25, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccccc1Cl
InChIKey: MFEWXKXZWNHPJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.85, ALogP 2.87, HBA 4, HBD 4, PSA 96.25, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1cccc(Cl)c1
InChIKey: QIFYMWVNUDQGPS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.85, ALogP 2.87, HBA 4, HBD 4, PSA 96.25, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccc(Cl)cc1
InChIKey: BFLLGIVLLHKCGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.85, ALogP 2.87, HBA 4, HBD 4, PSA 96.25, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: YFJIBEROUJNHFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.4, ALogP 2.12, HBA 6, HBD 4, PSA 139.39, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: VFXSBMVVFXFSEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.4, ALogP 2.12, HBA 6, HBD 4, PSA 139.39, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CVXBUDOJYXCRHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.4, ALogP 2.12, HBA 6, HBD 4, PSA 139.39, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)CNCCCC(=O)Nc2ccccc2N)cc1
InChIKey: GBNMFQWOTUJERT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.43, ALogP 2.22, HBA 5, HBD 4, PSA 105.48, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CNCCCC(=O)Nc2ccccc2N)cc1
InChIKey: XAPZFELVBMDEDO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.43, ALogP 2.52, HBA 4, HBD 4, PSA 96.25, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)CCCNCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: VFADSFSWDHLMPB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.29, ALogP 3.52, HBA 4, HBD 4, PSA 96.25, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccccc2)cc1
InChIKey: OSYKXPVXPZSKPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 360.42, ALogP 3.57, HBA 4, HBD 4, PSA 96.25, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: QXPHNXUZRCDVFH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.31, ALogP 4.33, HBA 4, HBD 4, PSA 96.25, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccccc2Cl)cc1
InChIKey: BILLVLCABRVYRR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.86, ALogP 4.23, HBA 4, HBD 4, PSA 96.25, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: RWDJWBRYSCCRPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.86, ALogP 4.23, HBA 4, HBD 4, PSA 96.25, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: CVWFZZKZXMLEJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.86, ALogP 4.23, HBA 4, HBD 4, PSA 96.25, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: CDYNYONYVRWBDH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.41, ALogP 3.48, HBA 6, HBD 4, PSA 139.39, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: YJSPMDMKCKGPTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.41, ALogP 3.48, HBA 6, HBD 4, PSA 139.39, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HDQBNPODSBXIJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.41, ALogP 3.48, HBA 6, HBD 4, PSA 139.39, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)CNc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: ZORHEMGLPROWQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.44, ALogP 3.58, HBA 5, HBD 4, PSA 105.48, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HJBJBQHUHVXPCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.44, ALogP 3.88, HBA 4, HBD 4, PSA 96.25, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: SIMVBYSETYUKRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using Fluor de Lys as substrate by fluorescence analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.31, ALogP 4.88, HBA 4, HBD 4, PSA 96.25, QED 0.42
Compound (SMILES): CC(O)(c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: BWCGELRRFLWOAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.34, ALogP 3.26, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: MGGHOCNLYXUIGU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.4, ALogP 3.67, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: VYWWAGISJXXVTQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 387.42, ALogP 4.06, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: ZNCBRIJRDWKHRF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OYOSAQDPRADLAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Br
InChIKey: GBGXQVBPMITOOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.32, ALogP 4.82, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1F
InChIKey: LHGFALDPWSWDGB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 405.41, ALogP 4.2, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N
InChIKey: KHTIODAPQBJHNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.43, ALogP 3.93, HBA 4, HBD 1, PSA 81.4, QED 0.81
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: MDSBUPLTPOVKDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.42, ALogP 5.08, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RVSMHOADONLESA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 432.42, ALogP 3.97, HBA 5, HBD 1, PSA 100.75, QED 0.55
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C1CC1
InChIKey: HREWKBJAZORBQC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 427.49, ALogP 4.94, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIKey: UJYRFOYKBGFQSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.52, ALogP 3.46, HBA 5, HBD 1, PSA 91.75, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(c1ccc(C(C)(O)C(F)(F)F)cc1)C(C)C
InChIKey: YRIRMNRRNPZVBT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 401.45, ALogP 4.37, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FTZYFZHLBCFUHS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: XUMMLGBWPNJCCO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: IXBDBXPZEULAMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: VJPWMKBQLPVWFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.87, ALogP 4.62, HBA 5, HBD 1, PSA 100.75, QED 0.49
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(N)ccc1Cl
InChIKey: RUOJKVSVEWINHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.88, ALogP 4.3, HBA 4, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(c2ccc(C(C)(O)C(F)(F)F)cc2)C(C)C)c1
InChIKey: ILDONSNQTLXRPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 478.92, ALogP 4.67, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Br)ccc1Cl
InChIKey: LCKZKIBEHBBVLS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 500.76, ALogP 5.48, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c(S(=O)(=O)N(c2ccc(C(C)(O)C(F)(F)F)cc2)C(C)C)c1
InChIKey: GUGKFMXGBAWXTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.9, ALogP 5.02, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: HHSVYBNAQBKAOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.87, ALogP 5.73, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(C2CC2)ccc1Cl
InChIKey: YAXLHPVSWRAWDV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.93, ALogP 5.59, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CC(O)(c1ccc(N(C2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: MNXOAOBJRFXYOB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.85, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: VJIHIPNEMHPLDJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.9, ALogP 5.1, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: DYTOJDIQEJWLBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.88, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(O)(c1ccc(N(C2CCCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: RSZNSUZRQVPUFH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.91, ALogP 5.25, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(O)(c1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: QLJXFVLMELKUIH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.88, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: GAHMHZXCJGOAMF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.9, ALogP 4.96, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CC(O)(c1ccc(N(C(CF)CF)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: XTIQYLCZJKCCAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.85, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: PRZKXLVWJJEFJH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.81, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(O)(c1ccc(N(c2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: ZWASBOZSEWTYOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.89, ALogP 5.64, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O
InChIKey: SFFSGPCYJCMDJM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.2
Compound (SMILES): O=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
InChIKey: BCTQSAANYDAKPS-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.23
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCn1[se]c2ccccc2c1=O
InChIKey: CVIORDGEMWGHPD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 450.26
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCn1[se]c2ccccc2c1=O
InChIKey: OKIJKVDEYDUBKL-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 464.29
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O
InChIKey: PXGKVHIRSKZGDU-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 478.31
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCn1[se]c2ccccc2c1=O
InChIKey: LBPVAEOIORYKIT-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.34
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCCn1[se]c2ccccc2c1=O
InChIKey: UHHPTXMUVHAHGA-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 506.37
Compound (SMILES): O=c1c2ccccc2[se]n1C1CCCCC1n1[se]c2ccccc2c1=O
InChIKey: ZJNCXEONIMQRMG-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 12790 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.3
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: FQIHVYNLFCXJHM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 47680 nM (pChEMBL 4.320000171661377)
Descriptors: MW 484.28
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: RSCYSMDUBFOWHM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 470.25
Compound (SMILES): Cc1ccc2[se]n(CCn3[se]c4ccc(C)cc4c3=O)c(=O)c2c1
InChIKey: XTQXKDSAJRFHNT-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.26
Compound (SMILES): Cc1ccc2[se]n(CCCn3[se]c4ccc(C)cc4c3=O)c(=O)c2c1
InChIKey: YBXGUTQAEMXICI-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 464.29
Compound (SMILES): Cc1ccc2[se]n(CCCCn3[se]c4ccc(C)cc4c3=O)c(=O)c2c1
InChIKey: AUCQEWGOMMZSQY-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.31
Compound (SMILES): Cc1ccc2[se]n(CCCCCn3[se]c4ccc(C)cc4c3=O)c(=O)c2c1
InChIKey: XUNAXWKPYVSIFE-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 492.34
Compound (SMILES): Cc1ccc2[se]n(CCCCCCn3[se]c4ccc(C)cc4c3=O)c(=O)c2c1
InChIKey: GPXHGVSVGMYPPD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 506.37
Compound (SMILES): Cc1ccc2[se]n(C3CCC(n4[se]c5ccc(C)cc5c4=O)CC3)c(=O)c2c1
InChIKey: FSBKBXPJSLPURM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.35
Compound (SMILES): O=c1c2cc(F)ccc2[se]n1CCn1[se]c2ccc(F)cc2c1=O
InChIKey: FRYLJQGCOCBGLG-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.18
Compound (SMILES): O=c1c2cc(F)ccc2[se]n1CCCn1[se]c2ccc(F)cc2c1=O
InChIKey: JHLYDIQORCAAKK-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.21
Compound (SMILES): O=c1c2cc(F)ccc2[se]n1CCCCn1[se]c2ccc(F)cc2c1=O
InChIKey: FXBHJKRZVKFXAZ-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.24
Compound (SMILES): O=c1c2cc(F)ccc2[se]n1CCCCCn1[se]c2ccc(F)cc2c1=O
InChIKey: NWKZXHXHWKAVLH-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 500.27
Compound (SMILES): Cc1ccc2[se]n(C3CCC(n4[se]c5ccc(F)cc5c4=O)CC3)c(=O)c2c1
InChIKey: NTFVGQBRKSOLHC-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 508.31
Compound (SMILES): O=c1c2cc(Cl)ccc2[se]n1CCn1[se]c2ccc(Cl)cc2c1=O
InChIKey: JLVHCQBYOUNSGJ-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 491.09
Compound (SMILES): O=c1c2cc(Cl)ccc2[se]n1CCCCCn1[se]c2ccc(Cl)cc2c1=O
InChIKey: PMLOCHLJPOETDB-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 533.18
Compound (SMILES): O=c1c2cc(Br)ccc2[se]n1CCn1[se]c2ccc(Br)cc2c1=O
InChIKey: FTVBDRGUOAAJJG-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580
Compound (SMILES): O=c1c2cc(Br)ccc2[se]n1CCCCCn1[se]c2ccc(Br)cc2c1=O
InChIKey: FQUUSEMAQBGQMF-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 622.08
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2[se]n1CCn1[se]c2ccc([N+](=O)[O-])cc2c1=O
InChIKey: CBIUQDFJZJMIRV-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.2
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1CCn1[se]c2cc(F)ccc2c1=O
InChIKey: NVKLMJZXBQGXPP-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.18
Compound (SMILES): O=c1c2ccc(F)cc2[se]n1CCCCCn1[se]c2cc(F)ccc2c1=O
InChIKey: RRRWJSWBQYFDAK-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 500.27
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1CCn1[se]c2cc(Cl)ccc2c1=O
InChIKey: XADOHAUXGIPECM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 491.09
Compound (SMILES): O=c1c2ccc(Cl)cc2[se]n1CCCCCn1[se]c2cc(Cl)ccc2c1=O
InChIKey: MBOSXQZQMZTHGS-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.18
Compound (SMILES): COc1ccc2[se]n(CCn3[se]c4ccc(OC)cc4c3=O)c(=O)c2c1
InChIKey: MZMQMEKKARSJNG-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.26
Compound (SMILES): CC(=O)Oc1ccc2[se]n(CCn3[se]c4ccc(OC(C)=O)cc4c3=O)c(=O)c2c1
InChIKey: SDTYCQFRHHTONZ-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 538.28
Compound (SMILES): O=c1c2cc(O)ccc2[se]n1CCn1[se]c2ccc(O)cc2c1=O
InChIKey: OZRKFNKYXQVVSD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.2
Compound (SMILES): O=c1c2ccccc2on1CCn1oc2ccccc2c1=O
InChIKey: CACZGDPMDFZGJF-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 2.2, HBA 6, HBD 0, PSA 70.28, QED 0.58
Compound (SMILES): O=c1c2ccccc2sn1CCn1sc2ccccc2c1=O
InChIKey: VNBNGXLQOCVGDL-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay
Measurement: IC50 = 48090 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.42, ALogP 3.14, HBA 6, HBD 0, PSA 44, QED 0.58
Compound (SMILES): CS(=O)(=O)O.O=C(NCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIKey: WGLRNOMRAQHHPN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in presence of excess Zn(II)
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 947.89, ALogP 6.98, HBA 12, HBD 8, PSA 215.02, QED 0.05
Compound (SMILES): CCCCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCC)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIKey: HXOFGIPPTKAIMB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in presence of excess Zn(II)
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 650.78, ALogP 3.95, HBA 8, HBD 6, PSA 165.18, QED 0.14
Compound (SMILES): CS(=O)(=O)O.O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIKey: IXMDUIRUEBLOTE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in presence of excess Zn(II)
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 975.94, ALogP 7.76, HBA 12, HBD 8, PSA 215.02, QED 0.04
Compound (SMILES): CS(=O)(=O)O.O=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIKey: WDNRBUIJUGOASW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in presence of excess Zn(II)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1004
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1
InChIKey: ULLMPWRVQAIRRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor in human U2OS cells expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.3, ALogP 2.5, HBA 4, HBD 2, PSA 88.26, QED 0.76