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Compound Detail

CHEMBL3133723

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CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Cl)n4[C@@H]3C[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133723
Phase Preclinical
Structure Type MOL
InChI Key OOLPVDFLQGGTDT-WJOUQXRDSA-N
4
Targets
11
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.7
MW (Da)
-0.09
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13ClN4O3
MW 296.71
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.46

Activity Summary

EC50 8 meas. best 6.7
IC50 3 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.1 7.1 80.0 1
Raji
CHEMBL614628
 IC50 6.75 6.75 180.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.7 6.0671 200.0 7
HeLa
CHEMBL399
 EC50 6.2 6.2 630.0 1
DU-145
CHEMBL613508
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1113.26 ng.hr.mL-1 Rattus norvegicus
AUC 6753.12 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 80.0 nM 7.1 Cytotoxicity against human MDA-MB-132 cells assessed as inhibition of cell proli... -
Raji IC50 = 180.0 nM 6.75 Cytotoxicity against human Raji cells assessed as inhibition of cell proliferati... -
NON-PROTEIN TARGET EC50 = 200.0 nM 6.7 Antitumor activity against human JVM2 cells assessed as cell viability after 48 ... 24673739
NON-PROTEIN TARGET EC50 = 320.0 nM 6.5 Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 340.0 nM 6.47 Antitumor activity against CLL5 cells isolated from CLL patient assessed as cell... 24673739
HeLa EC50 = 630.0 nM 6.2 Antitumor activity against human HeLa cells assessed as cell viability by MTT as... 24673739
NON-PROTEIN TARGET EC50 = 950.0 nM 6.02 Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell... 24673739
DU-145 IC50 = 1200.0 nM 5.92 Cytotoxicity against human DU145 cells assessed as inhibition of cell proliferat... -
NON-PROTEIN TARGET EC50 = 1980.0 nM 5.7 Antitumor activity against CLL4 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 2200.0 nM 5.66 Antitumor activity against CLL6 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 3800.0 nM 5.42 Antitumor activity against CLL3 cells isolated from CLL patient assessed as cell... 24673739

Literature References

PubMed DOI Target Context # Activities
24673739 10.1021/jm4016922 NON-PROTEIN TARGET 7
- 10.1039/C3MD00094J Serum 2
- 10.1039/C3MD00094J Cerebrospinal fluid 1
- 10.1039/C3MD00094J NON-PROTEIN TARGET 1
- 10.1039/C3MD00094J Raji 1
- 10.1039/C3MD00094J DU-145 1
24673739 10.1021/jm4016922 HeLa 1

Data from ChEMBL 36 via Core Engine