Compound Detail

CHEMBL4591403

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O=c1c2ncn(CCCCO)c2nc2[nH]c(-c3ccc(C(F)(F)F)cc3)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4591403
Phase	Preclinical
Structure Type	MOL
InChI Key	QOBIDFBVJKCQST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

2.83

ALogP

HBA

HBD

88.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAPAN-1 CHEMBL614536	IC50	4.44	4.44	36100.0	1
NCI-H460 CHEMBL396	IC50	4.28	4.28	52500.0	1
Unchecked CHEMBL612545	IC50	4.2	4.2	63800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAPAN-1	IC50	=	36100.0	nM	4.44	Cytostatic activity against human Capan1 cells	30738653
NCI-H460	IC50	=	52500.0	nM	4.28	Cytostatic activity against human NCI-H460 cells	30738653
Unchecked	IC50	=	63800.0	nM	4.2	Cytostatic activity against human HAP1 cells	30738653

PubMed	DOI	Target Context	# Activities
30738653	10.1016/j.bmc.2019.02.005	Human alphaherpesvirus 1	2
30738653	10.1016/j.bmc.2019.02.005	Unchecked	2
30738653	10.1016/j.bmc.2019.02.005	Human alphaherpesvirus 2	1
30738653	10.1016/j.bmc.2019.02.005	HEL	1
30738653	10.1016/j.bmc.2019.02.005	TERT-RPE1	1
30738653	10.1016/j.bmc.2019.02.005	CAPAN-1	1
30738653	10.1016/j.bmc.2019.02.005	NCI-H460	1
30738653	10.1016/j.bmc.2019.02.005	HL-60	1
30738653	10.1016/j.bmc.2019.02.005	K562	1
30738653	10.1016/j.bmc.2019.02.005	Z-138	1

Data from ChEMBL 36 via Core Engine