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Compound Detail

CHEMBL3127507

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CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127507
Phase Preclinical
Structure Type MOL
InChI Key CBGMGQVEMRTNGL-UXHICEINSA-N
7
Targets
9
Activities
1
Assay Types
6
PK Parameters
17
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.26
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3S
MW 410.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 9 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.31 9.31 0.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.89 8.645 1.3 2
PC-3
CHEMBL390
 IC50 8.89 8.89 1.3 1
HCT-116
CHEMBL394
 IC50 8.89 8.89 1.3 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.29 8.29 5.1 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.85 6.335 140.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 51723.0 ng.hr.mL-1 Mus musculus
CL 75.0 mL.min-1.kg-1 Mus musculus
CL 79.0 mL.min-1.kg-1 Mus musculus
CL 13.0 mL.min-1.kg-1 Homo sapiens
Cmax 34600.0 nM Mus musculus
Fu 0.002 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.49 nM 9.31 Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... 24405419
HCT-116 IC50 = 1.3 nM 8.89 Antiproliferative activity against human HCT116 cells after 96 hrs 24405419
PC-3 IC50 = 1.3 nM 8.89 Antiproliferative activity against human PC3 cells after 96 hrs 24405419
NON-PROTEIN TARGET IC50 = 1.3 nM 8.89 Antiproliferative activity against human HT1080 cells after 96 hrs 24405419
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Antiproliferative activity against human MIAPaCa2 cells after 96 hrs 24405419
Nicotinamide phosphoribosyltransferase IC50 = 5.1 nM 8.29 Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... 24405419
Cytochrome P450 3A4 IC50 = 140.0 nM 6.85 Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as ... 24405419
Cytochrome P450 2C9 IC50 = 1500.0 nM 5.82 Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as... 24405419
Cytochrome P450 3A4 IC50 = 1500.0 nM 5.82 Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as sub... 24405419

Literature References

PubMed DOI Target Context # Activities
24405419 10.1021/jm4015108 NON-PROTEIN TARGET 5
24405419 10.1021/jm4015108 Cytochrome P450 3A4 4
24405419 10.1021/jm4015108 Mus musculus 3
24405419 10.1021/jm4015108 HCT-116 2
24405419 10.1021/jm4015108 PC-3 2
24405419 10.1021/jm4015108 A2780 2
24405419 10.1021/jm4015108 Nicotinamide phosphoribosyltransferase 1
24405419 10.1021/jm4015108 Liver microsome 1
24405419 10.1021/jm4015108 MDCK 1
24405419 10.1021/jm4015108 No relevant target 1
24405419 10.1021/jm4015108 Cytochrome P450 2D6 1
24405419 10.1021/jm4015108 Cytochrome P450 1A2 1
24405419 10.1021/jm4015108 Cytochrome P450 2C19 1
24405419 10.1021/jm4015108 Cytochrome P450 2C9 1
24405419 10.1021/jm4015108 ADMET 1
24405419 10.1021/jm4015108 Hepatocyte 1
24405419 10.1021/jm4015108 Plasma 1

Data from ChEMBL 36 via Core Engine