lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: SXNKGENAHNQHOV-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 791.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)O
InChIKey: HMLFJQHLNZZDCB-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction
Measurement: EC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 791.08
Compound (SMILES): C[Si](C)(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: GHSASOSXURNENS-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 821.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCN)C(=O)O
InChIKey: JKNYDBWUVJUVPS-CVUOCSEZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 849.24
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JXXKKBSAIYYKNT-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Agonist activity at human NTS1 in Sprague-Dawley rat ileum assessed as inhibition of carbachol-induced contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 833.12
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to recombinant human JAK1 kinase domain by fluorescence polarization assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) by alpha-screen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: XMMZUEFCWDQOPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 1 mM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 287.37, ALogP 0.56, HBA 5, HBD 3, PSA 98.96, QED 0.76
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: DWLPNEAIQATTGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454, ALogP 5.68, HBA 7, HBD 1, PSA 72.82, QED 0.27
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UTJDBKKZHLMLTN-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 478.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.96, ALogP 3.73, HBA 8, HBD 2, PSA 84.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 417.52, ALogP 3, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
InChIKey: FCKWCFASCOSSIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.86, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of Km of ATP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIKey: AYVNXXVADUGIMR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant N-terminal GST-tagged CDC25B (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 2 hrs
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.41, ALogP 4, HBA 6, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of human recombinant PKD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 3859 nM (pChEMBL 5.409999847412109)
Descriptors: MW 747.88, ALogP 7.16, HBA 10, HBD 1, PSA 139.29, QED 0.14
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Competitive fluorescence polarization binding assay (FKBP1A)
Measurement: Kd = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: LZILEQYIQFONPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1
InChIKey: AOSAIHVVLGCXQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: PJWRVDWTVAOOQV-JWCAMHMTSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrophotometry method
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1452.68
Compound (SMILES): CC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: VTXPPXZJCHEWPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 291.35, ALogP 3.13, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CC(C)C(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: MOUHKVCNIZIARN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 4187 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.41, ALogP 3.77, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)cc3F)cncc21
InChIKey: WLCNXFPIAIQOFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)N[C@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3051 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 31650 nM (pChEMBL 4.5)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 42760 nM (pChEMBL 4.369999885559082)
Descriptors: MW 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): O=S(=O)(NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: XTURHBZXAJOBEO-AXHNFQJDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 561.93, ALogP 3.52, HBA 6, HBD 1, PSA 98.77, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IUWLAPVMXODHTM-UWLXSEQGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum truncated-BoNT/A light chain 424 residue preincubated for 30 mins by FRET assay
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1006.27
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: HJQXPBKPTGWZCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.68, ALogP 5.09, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIKey: YXXQUJGFZPLXJV-AIBWQOBZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 408.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 740.67, ALogP 3.7, HBA 15, HBD 7, PSA 242.88, QED 0.08
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O
InChIKey: IFLHDGGEJKVLAF-FEMPFSAESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 399.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 824.74, ALogP 4.84, HBA 17, HBD 5, PSA 255.02, QED 0.06
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to recombinant human JAK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as reduction in IL2-induced STAT6 phosphorylation at Tyr694/699 residues
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: XMMZUEFCWDQOPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Mus musculus
UniProt: P52332
Assay: Inhibition of FLAG-tagged mouse JAK1 expressed in insect Sf9 cells using biotin-EQEDEPEGDYFEWLE-NH2 as substrate by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.37, ALogP 0.56, HBA 5, HBD 3, PSA 98.96, QED 0.76
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UTJDBKKZHLMLTN-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 9594 nM (pChEMBL 5.019999980926514)
Descriptors: MW 451.96, ALogP 3.73, HBA 8, HBD 2, PSA 84.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.52, ALogP 3, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
InChIKey: FCKWCFASCOSSIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant phosphorylation in human PC9 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 402.86, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of 2 mM of ATP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIKey: AYVNXXVADUGIMR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant N-terminal GST-tagged CDC25C (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 2 hrs
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.41, ALogP 4, HBA 6, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKCmu
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 747.88, ALogP 7.16, HBA 10, HBD 1, PSA 139.29, QED 0.14
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: P26885
Assay: Competitive fluorescence polarization binding assay (FKBP2)
Measurement: Kd = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: LZILEQYIQFONPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): CC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: VTXPPXZJCHEWPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 291.35, ALogP 3.13, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 11711 nM (pChEMBL 4.929999828338623)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CC(C)C(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: MOUHKVCNIZIARN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.41, ALogP 3.77, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)cc3F)cncc21
InChIKey: WLCNXFPIAIQOFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9089 nM (pChEMBL 5.039999961853027)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 19820 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 24850 nM (pChEMBL 4.610000133514404)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): O=S(=O)(NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: XTURHBZXAJOBEO-AXHNFQJDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 561.93, ALogP 3.52, HBA 6, HBD 1, PSA 98.77, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IUWLAPVMXODHTM-UWLXSEQGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1006.27
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7