Compound Detail

CHEMBL5429440

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CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3C[C@@H](C)N[C@@H](C)C3)CC4)nc2N1C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5429440
Phase	Preclinical
Structure Type	MOL
InChI Key	LBAXGISUFHVKPW-JXALWOEJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.8

MW (Da)

3.30

ALogP

HBA

HBD

106.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	9.52	9.52	0.3	1
MV4-11 CHEMBL613835	IC50	8.27	8.27	5.4	1
MDA-MB-361 CHEMBL614129	IC50	8.08	8.08	8.4	1
MDA-MB-231 CHEMBL400	IC50	7.76	7.76	17.3	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.22	7.22	60.8	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.36	5.36	4380.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.78	4.78	16700.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.61	4.61	24500.0	1

Parameter	Value	Units	Species
AUC	657.0	ng.hr.mL-1	Rattus norvegicus
AUC	303.0	ng.hr.mL-1	Rattus norvegicus
CL	129.1	mL.min-1.g-1	Homo sapiens
CL	21.3	mL.min-1.g-1	Rattus norvegicus
CL	122.1	mL.min-1.kg-1	Homo sapiens
CL	38.2	mL.min-1.kg-1	Rattus norvegicus
CL	53.6	mL.min-1.kg-1	Rattus norvegicus
Cmax	187.26	nM	Rattus norvegicus
F	21.4	%	Rattus norvegicus
Fu	0.0349	-	Homo sapiens
Fu	0.0829	-	Macaca fascicularis
Fu	0.0463	-	Canis lupus familiaris
Fu	0.0312	-	Rattus norvegicus
T1/2	0.1783	hr	Homo sapiens
T1/2	1.092	hr	Rattus norvegicus
T1/2	3.75	hr	Rattus norvegicus
T1/2	4.9	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	0.3	nM	9.52	Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra...	38364599
MV4-11	IC50	=	5.4	nM	8.27	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	38364599
MDA-MB-361	IC50	=	8.4	nM	8.08	Antiproliferative activity against human MDA-MB-361 cells assessed as inhibition...	38364599
MDA-MB-231	IC50	=	17.3	nM	7.76	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38364599
Bromodomain-containing protein 4	IC50	=	60.8	nM	7.22	Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated ...	38364599
Cytochrome P450 3A4	IC50	=	4380.0	nM	5.36	Inhibition of CYP3A4 in human liver microsomes preincubated for 5 mins followed ...	38364599
Cytochrome P450 2D6	IC50	=	16700.0	nM	4.78	Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins followed ...	38364599
Cytochrome P450 2C19	IC50	=	24500.0	nM	4.61	Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed...	38364599

PubMed	DOI	Target Context	# Activities
38364599	10.1016/j.bmc.2024.117609	ADMET	33
38364599	10.1016/j.bmc.2024.117609	MV4-11	26
38364599	10.1016/j.bmc.2024.117609	No relevant target	2
38364599	10.1016/j.bmc.2024.117609	MDA-MB-231	1
38364599	10.1016/j.bmc.2024.117609	MDA-MB-361	1
38364599	10.1016/j.bmc.2024.117609	Voltage-gated inwardly rectifying potassium channel KCNH2	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 1A2	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 2C9	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 2C19	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 2D6	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 3A4	1
38364599	10.1016/j.bmc.2024.117609	Serine/threonine-protein kinase PLK1	1
38364599	10.1016/j.bmc.2024.117609	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine