Compound Detail

CHEMBL1325945

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CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1325945
Phase	Preclinical
Structure Type	MOL
InChI Key	LKBYYUZEKINDPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

235.2

MW (Da)

-0.67

ALogP

HBA

HBD

82.7

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H13N5O2
MW	235.25
Aromatic Rings	0
Heavy Atoms	17
NP-Likeness	-0.99

Activity Summary

IC50 16 meas. best 6.79

EC50 7 meas. best 6.59

Kd 1 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	6.79	6.305	161.1	2
Unchecked CHEMBL612545	Kd	6.7	6.7	202.0	1
Unchecked CHEMBL612545	EC50	6.59	6.11	256.0	2
RNA-editing ligase 1, mitochondrial CHEMBL4105928	IC50	6.31	6.31	494.2	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	EC50	6.29	6.29	510.0	1
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630	IC50	6.28	6.28	527.4	1
BT-474 CHEMBL614529	IC50	6.05	6.05	900.0	1
No relevant target CHEMBL2362975	EC50	6.0	6.0	1000.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.8	5.775	1598.0	2
MDA-MB-231 CHEMBL400	IC50	5.76	5.76	1750.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.55	5.55	2840.0	1
Unchecked CHEMBL612545	IC50	5.35	5.205	4440.0	4
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	5.3	5.3	5000.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.26	5.26	5550.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.04	4.9033	9100.0	3
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.88	4.88	13190.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosyl-DNA phosphodiesterase 2	IC50	=	161.1	nM	6.79	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Unchecked	Kd	=	202.0	nM	6.7	Binding affinity to His6-tagged TPR2A (unknown origin) assessed as reduction in ...	31663736
Unchecked	EC50	=	256.0	nM	6.59	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
RNA-editing ligase 1, mitochondrial	IC50	=	494.22	nM	6.31	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Tyrosyl-DNA phosphodiesterase 2	EC50	=	510.0	nM	6.29	Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub...	23859074
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1	IC50	=	527.38	nM	6.28	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f...	-
BT-474	IC50	=	900.0	nM	6.05	Antiproliferative activity against human BT-474 cells assessed as inhibition of ...	28851503
No relevant target	EC50	=	1000.0	nM	6.0	Induction of ROS generation assessed as generation of H2O2 measured as oxidation...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	1510.0	nM	5.82	Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrat...	23859074
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1598.0	nM	5.8	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
MDA-MB-231	IC50	=	1750.0	nM	5.76	Antiproliferative activity against human MDA-MB-231 cells	31663736
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1784.0	nM	5.75	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Unchecked	EC50	=	2360.0	nM	5.63	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Cysteine protease ATG4B	IC50	=	2840.0	nM	5.55	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Unchecked	IC50	=	4440.0	nM	5.35	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Nuclear receptor coactivator 3	IC50	=	5000.0	nM	5.3	PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease...	-
Dual specificity protein phosphatase 3	IC50	=	5550.0	nM	5.26	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Unchecked	IC50	=	5570.0	nM	5.25	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	7360.0	nM	5.13	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	8070.0	nM	5.09	PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C3MD00149K	NON-PROTEIN TARGET	4
23859074	10.1021/jm400568p	Tyrosyl-DNA phosphodiesterase 2	3
23859074	10.1021/jm400568p	No relevant target	1
23859074	10.1021/jm400568p	Tyrosyl-DNA phosphodiesterase 1	1
23859074	10.1021/jm400568p	DNA repair nuclease/redox regulator APEX1	1
-	10.1039/C3MD00149K	No relevant target	1
31663736	10.1021/acs.jmedchem.9b00940	Unchecked	1
31663736	10.1021/acs.jmedchem.9b00940	MDA-MB-231	1
28851503	10.1016/j.ejmech.2017.08.009	BT-474	1

Data from ChEMBL 36 via Core Engine