lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccc(/N=N\c3cccc4ccccc34)cc2)C1
InChIKey: WCBYBFHLMDMYRW-MWHYSOGASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 375 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2cccc(/N=N\c3cccc4ccccc34)c2)C1
InChIKey: FNGCHACUJQEGMA-MWHYSOGASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 375 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): CN(Cc1ccc(Br)o1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: AXMHVAFQMVTFMC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 351.17, ALogP 3.93, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc3cc(F)ccc3[nH]2)o1
InChIKey: RRQCZGAPYJCYMB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 286.31, ALogP 3.48, HBA 2, HBD 1, PSA 49.24, QED 0.8
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: HZEQDLVVOBQKQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 303.37, ALogP 3.72, HBA 2, HBD 1, PSA 59.89, QED 0.78
Compound (SMILES): COCCN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: XPZUHIWDBUCJJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 316.33, ALogP 3.19, HBA 3, HBD 1, PSA 58.47, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccco1)C(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: PQHGXQQWWSLYNP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.34, ALogP 4.83, HBA 2, HBD 1, PSA 49.24, QED 0.73
Compound (SMILES): O=C(c1cc2ccc(F)cc2[nH]1)N(Cc1ccco1)Cc1ccco1
InChIKey: NSDOFHLFVLYCLS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 338.34, ALogP 4.34, HBA 3, HBD 1, PSA 62.38, QED 0.59
Compound (SMILES): CN(Cc1ccc(Br)s1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: OKKABFIPSDJEGN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.24, ALogP 4.4, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): CN(Cc1cccs1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: GWAUCANDJHHLRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 288.35, ALogP 3.64, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccccc3[nH]2)C(C)C)o1
InChIKey: QPHNDZRMCFNBNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 296.37, ALogP 4.12, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): Cc1ccc2cc(C(=O)N(Cc3ccc(C)o3)C(C)C)[nH]c2c1
InChIKey: DJXCHFZTNXMPTB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 310.4, ALogP 4.43, HBA 2, HBD 1, PSA 49.24, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N(Cc3ccc(C)o3)C(C)C)cc2c1
InChIKey: YNKJZHDNEPORMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 310.4, ALogP 4.43, HBA 2, HBD 1, PSA 49.24, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N(Cc3ccco3)C(C)C)cc2c1
InChIKey: NRQUMAXPACAISV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.37, ALogP 4.12, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3cc(F)ccc3[nH]2)C(C)C)o1
InChIKey: QRXJPJQSENMXRX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): Cc1ccc2cc(C(=O)N(Cc3ccco3)C(C)C)[nH]c2c1
InChIKey: UOSMWCXKFYAYKX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 296.37, ALogP 4.12, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3cccc(F)c3[nH]2)C(C)C)o1
InChIKey: CSKGNFWVQRRIAR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccc(F)cc3[nH]2)C(C)C)o1
InChIKey: IPNVPNVJGPSXDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): CC(C)N(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: PSQCHNPCTQXROI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.33, ALogP 3.95, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): CC(C)N(Cc1ccco1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: RDWYIZRHLPRFPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 300.33, ALogP 3.95, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-ZJDFQAAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3826.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)CC)C(=O)O
InChIKey: UNBZVXLYWABHDL-JMCQEQFNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 3549.36
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: CSDMTSUKWZSLFJ-HBUOFYPBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3768.63
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WWSJIAVNPYUEBY-OGKXREFASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 3808.62
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: MCGJBNKISNZAMW-VREGRMLSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3750.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)CC)C(=O)O
InChIKey: NEDZTWJEMKGVJE-LEWRVJLESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 3625.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NUDCOUZYTPRIML-AXCGLNHNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3863.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)O
InChIKey: SXGQLCNPKCVMLU-CDRPAWAASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 3663.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HSERMTLHCIXUAC-GDEJYUCTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3735.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FWXMJJGACXALON-QDVVETDMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3735.57
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LQNTUUKYSHJFOG-OHIWCTAKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 3622.41
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: NOZCSAQVJZMEEQ-XOQHTCFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3764.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: CTAJQDCPWGMPEZ-RTUCLSQASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3691.56
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: RYRFEUDOYVBSLW-GGYACMJVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3764.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: KRPKETVGRSIQCP-IHWXGEDVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 3691.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: VRUSWBLOISBSSJ-ZJDFQAAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3825.68
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: AOBDEBYCGNQCGK-OGKXREFASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 3839.71
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VWXLFNUWVGBFPL-OGKXREFASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3840.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)Nc1ccccc1)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QNKZEONOQHPXDA-PCSBBOSSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3901.78
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JRIAYPJUOROKIE-QAVLKTICSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 3850.66
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OATCDCCMPZEAAY-SRBFOYSHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 3831.57
Compound (SMILES): COc1cccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)C[C@@H](OC(=O)C=C(C)C)[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIKey: CJFLBULDBHDVQT-HNTWMIBOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 688.95, ALogP 9.59, HBA 6, HBD 1, PSA 99.13, QED 0.18
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIKey: TUKFOKSFXYYBDV-ABJCFRDYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 693.37, ALogP 10.24, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N)c12
InChIKey: FUPLJXWGPRIIQW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 174.17, ALogP -0.01, HBA 5, HBD 3, PSA 117.4, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: XPJSDAVSTGFBKS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.32, ALogP 2.18, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C
InChIKey: ZNAYXHSDZPSFLO-UWXUHECCSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Competitive inhibition of SETD8 (unknown origin) using H4 (1 to 24) as substrate assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to peptide substrate after 1 hr by Lineweaver-Burk plot analysis in presence of SAM
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.72, ALogP 3.7, HBA 6, HBD 6, PSA 138.45, QED 0.19
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WEXCGGWTIDNVNT-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.57, ALogP 3.93, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCN3CCCC3)c2cc1OC
InChIKey: DAIXULARTFCNHV-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 371.49, ALogP 2.75, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCN3CCCC3)c2cc1OC
InChIKey: BRMKHNDYIVOXPL-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 385.51, ALogP 3.15, HBA 7, HBD 1, PSA 62.75, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCN3CCCC3)c2cc1OC
InChIKey: HRWKLTUTJDOVJT-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 399.54, ALogP 3.54, HBA 7, HBD 1, PSA 62.75, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCCC3)c2cc1OC
InChIKey: XYRCMQORSYCAND-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.59, ALogP 4.32, HBA 7, HBD 1, PSA 62.75, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN(C)C)c2cc1OC
InChIKey: PCZVELLZUFJMOM-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.53, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.63
Compound (SMILES): CCN(CC)CCCCCNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12
InChIKey: MNLMYEFNITULBF-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.58, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: RHMKSQROWBMSQH-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 528.7, ALogP 4.38, HBA 9, HBD 1, PSA 92.29, QED 0.45
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCNCC3)c2cc1OC
InChIKey: PYTSFWRIBNDHGE-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 428.58, ALogP 2.73, HBA 8, HBD 2, PSA 74.78, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCN(C)CC3)c2cc1OC
InChIKey: CAEBMUWEPRDAKS-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.61, ALogP 3.08, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): CCN1CCN(CCCCCNc2nc(N3CCCC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: KQZFDABHZWYMET-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.64, ALogP 3.47, HBA 8, HBD 1, PSA 65.99, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCN(C(C)C)CC3)c2cc1OC
InChIKey: UIPOVMXYICVCAY-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 470.66, ALogP 3.86, HBA 8, HBD 1, PSA 65.99, QED 0.5
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCC(=O)N3CCCC3)c2cc1OC
InChIKey: GOENZIGNECHYKD-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 427.55, ALogP 3.45, HBA 7, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: HLKXAXJUOSKVJD-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.59, ALogP 4.32, HBA 7, HBD 1, PSA 62.75, QED 0.57
Compound (SMILES): COc1cc2nc(N(C)C)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: JKAMVHUUSBPBLZ-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 387.53, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.63
Compound (SMILES): COc1cc2nc(N(C)C3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WXENRLJCEOSCNM-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 441.62, ALogP 4.7, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1cc2nc(N(C)C3CCCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: TYZWAPLQKBBACA-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli using biotinylated H4 (1-24) peptide substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 455.65, ALogP 5.09, HBA 7, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): Cc1ccc(N2C[C@H](C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1C
InChIKey: DXZGSUTYKOYNIT-OAHLLOKOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 2.21, HBA 4, HBD 2, PSA 95.16, QED 0.71
Compound (SMILES): C[C@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O
InChIKey: LHWLWQXHYZIJMZ-DCPHZVHLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.51, ALogP 3.25, HBA 3, HBD 3, PSA 94.3, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)c1
InChIKey: VMQZFDPAEMQAQV-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.46, ALogP 3.95, HBA 2, HBD 2, PSA 65.2, QED 0.69
Compound (SMILES): O=C(Cn1nnc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: BBSLAQYFSFJLDI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.45, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O
InChIKey: KHMSIUGSHRBSJS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.46, ALogP 3.55, HBA 8, HBD 1, PSA 103.41, QED 0.4
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1
InChIKey: IZTQEWCKHKZHMQ-LJQANCHMSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 478.93, ALogP 4.32, HBA 5, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): COC(=O)/C(C#N)=C(\C#N)c1ccc(Br)o1
InChIKey: BXHICFNKLCTTOS-VOTSOKGWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.06, ALogP 2.02, HBA 5, HBD 0, PSA 87.02, QED 0.47
Compound (SMILES): N#CC(C#N)=C1c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2-c2c1cc(S(N)(=O)=O)cc2[N+](=O)[O-]
InChIKey: NSGRKGBYCJDUFV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.41, ALogP 0.63, HBA 10, HBD 2, PSA 254.18, QED 0.3
Compound (SMILES): COC(=O)/C(C#N)=C1/C(=O)Nc2ccccc21
InChIKey: JGRPHENITJTVGB-CSKARUKUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 228.21, ALogP 1.09, HBA 4, HBD 1, PSA 79.19, QED 0.44
Compound (SMILES): N#CC(C(=O)Nc1cccc(C(F)(F)F)c1)C(=S)Nc1ccccc1Cl
InChIKey: JBTPUMQIJZGWRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.81, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.72
Compound (SMILES): NNC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: FMAPRMDTIAZYPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.33, ALogP 0.63, HBA 7, HBD 3, PSA 116.03, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(-n2sccc2=O)cc1
InChIKey: BZBRYBISKLKJCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 249.29, ALogP 2.08, HBA 5, HBD 0, PSA 48.3, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnnc2C/C=N/Nc2ccc(Cl)cc2)cc1
InChIKey: PPAOBOHNCAUWEH-WOJGMQOQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 326.79, ALogP 3.26, HBA 6, HBD 1, PSA 67.99, QED 0.58
Compound (SMILES): CSC1=NNC(c2ccccn2)S1
InChIKey: COBKEFOWTCEAKB-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 211.31, ALogP 2.05, HBA 5, HBD 1, PSA 37.28, QED 0.77
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cccnc2)c(Cl)c1
InChIKey: LZLUUFLNJANHEW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 348.23, ALogP 4.54, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: IHEWKLRWCVXDOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.33, ALogP 4.4, HBA 4, HBD 2, PSA 45.15, QED 0.7