Compound Detail

CHEMBL3133724

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CCN1C(=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	CHEMBL3133724
Phase	Preclinical
Structure Type	MOL
InChI Key	NOHKQCXDGOUSDA-PZWLIILKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.7

MW (Da)

0.30

ALogP

HBA

HBD

86.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.55	6.55	280.0	1
Raji CHEMBL614628	IC50	6.52	6.52	300.0	1
DU-145 CHEMBL613508	IC50	5.58	5.58	2600.0	1

Parameter	Value	Units	Species
AUC	3147.8	ng.hr.mL-1	Rattus norvegicus
AUC	11662.07	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	280.0	nM	6.55	Cytotoxicity against human MDA-MB-132 cells assessed as inhibition of cell proli...	-
Raji	IC50	=	300.0	nM	6.52	Cytotoxicity against human Raji cells assessed as inhibition of cell proliferati...	-
DU-145	IC50	=	2600.0	nM	5.58	Cytotoxicity against human DU145 cells assessed as inhibition of cell proliferat...	-

PubMed	DOI	Target Context	# Activities
-	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

Data from ChEMBL 36 via Core Engine