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Compound Detail

CHEMBL37438

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CC(C)=CCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37438
Phase Preclinical
Structure Type MOL
InChI Key QPBWZQKYJJYRHK-OALUTQOASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.88
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.61

Activity Summary

IC50 4 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Panel leukemia (Carcinoma cell lines)
CHEMBL614083
 IC50 4.21 4.21 61659.5 1
Breast carcinoma cell
CHEMBL614026
 IC50 4.05 4.05 89125.1 1
Colon cell
CHEMBL614469
 IC50 4.02 4.02 95499.3 1
NSO
CHEMBL615003
 IC50 4.01 4.01 97723.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Panel leukemia (Carcinoma cell lines) IC50 = 61659.5 nM 4.21 Inhibitory activity against leukemia cell line 10780915
Breast carcinoma cell IC50 = 89125.09 nM 4.05 Inhibitory activity against breast cell line 10780915
Colon cell IC50 = 95499.26 nM 4.02 Inhibitory activity against Colon cell line 10780915
NSO IC50 = 97723.72 nM 4.01 Inhibitory activity against NSL cell line 10780915

Literature References

PubMed DOI Target Context # Activities
10780915 10.1021/jm9905662 3Y1 cell line 6
10780915 10.1021/jm9905662 Panel leukemia (Carcinoma cell lines) 2
10780915 10.1021/jm9905662 NSO 2
10780915 10.1021/jm9905662 Colon cell 2
10780915 10.1021/jm9905662 CNS cell 2
10780915 10.1021/jm9905662 Melanoma cell 2
10780915 10.1021/jm9905662 Ovarian carcinoma cell 2
10780915 10.1021/jm9905662 Renal cell 2
10780915 10.1021/jm9905662 Prostate cell 2
10780915 10.1021/jm9905662 Breast carcinoma cell 2

Data from ChEMBL 36 via Core Engine