Compound Detail

CHEMBL3764816

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764816
Phase	Preclinical
Structure Type	MOL
InChI Key	HWGQMRYQVZSGDQ-HOTGVXAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.4

MW (Da)

2.63

ALogP

HBA

HBD

88.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H14F2N6O
MW	380.36
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.16

Activity Summary

IC50 22 meas. best 8.96

EC50 2 meas. best 6.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	8.96	7.8975	1.1	4
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	8.39	8.385	4.1	2
Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083	IC50	7.2	7.2	62.8	2
Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154	IC50	6.97	6.97	107.2	2
Protein mono-ADP-ribosyltransferase PARP4 CHEMBL6142	IC50	6.59	6.59	254.0	2
Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164	IC50	6.49	6.49	322.0	2
PARP 1, 2 and 3 CHEMBL3390820	EC50	6.06	6.06	864.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.95	5.95	1135.0	1
Protein mono-ADP-ribosyltransferase PARP16 CHEMBL4105981	IC50	5.73	5.725	1862.1	2
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	5.11	5.11	7762.5	2
Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777	IC50	4.6	4.595	25118.9	2
Protein mono-ADP-ribosyltransferase PARP15 CHEMBL2176778	IC50	4.32	4.32	47400.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	IC50	=	1.1	nM	8.96	Inhibition of full length recombinant human His6-tagged PARP1 expressed in Esche...	28001384
Poly [ADP-ribose] polymerase 1	IC50	=	1.122	nM	8.95	Inhibition of full length recombinant human His6-tagged PARP1 expressed in Esche...	28001384
Poly [ADP-ribose] polymerase 2	IC50	=	4.1	nM	8.39	Inhibition of full length recombinant human His6-tagged PARP2 expressed in Esche...	28001384
Poly [ADP-ribose] polymerase 2	IC50	=	4.169	nM	8.38	Inhibition of full length recombinant human His6-tagged PARP2 expressed in Esche...	28001384
Protein mono-ADP-ribosyltransferase PARP3	IC50	=	63.1	nM	7.2	Inhibition of full length recombinant human His6-tagged PARP3 expressed in Esche...	28001384
Protein mono-ADP-ribosyltransferase PARP3	IC50	=	62.8	nM	7.2	Inhibition of full length recombinant human His6-tagged PARP3 expressed in Esche...	28001384
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	108.0	nM	6.97	Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in...	28001384
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	107.15	nM	6.97	Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in...	28001384
Poly [ADP-ribose] polymerase 1	IC50	=	144.0	nM	6.84	Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate s...	26652717
Poly [ADP-ribose] polymerase 1	IC50	=	144.0	nM	6.84	Inhibition of recombinant human PARP1 using HRP as substrate by ELISA analysis	38911148
Protein mono-ADP-ribosyltransferase PARP4	IC50	=	254.0	nM	6.59	Inhibition of recombinant human His6-tagged PARP4 ADP-ribosyltransferase domain ...	28001384
Protein mono-ADP-ribosyltransferase PARP4	IC50	=	257.04	nM	6.59	Inhibition of recombinant human His6-tagged PARP4 ADP-ribosyltransferase domain ...	28001384
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	322.0	nM	6.49	Inhibition of recombinant human TNKS1 ADP-ribosyltransferase/sterile alpha motif...	28001384
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	323.59	nM	6.49	Inhibition of recombinant human TNKS1 ADP-ribosyltransferase/sterile alpha motif...	28001384
PARP 1, 2 and 3	EC50	=	864.0	nM	6.06	Inhibition of PARP in human LoVo cells assessed as inhibition of poly(ADP)-ribos...	26652717
NON-PROTEIN TARGET	EC50	=	1135.0	nM	5.95	Cytotoxicity against BRCA2-deficient human Capan1 cells	26652717
Protein mono-ADP-ribosyltransferase PARP16	IC50	=	1862.09	nM	5.73	Inhibition of full length recombinant human His6-tagged PARP16 expressed in Esch...	28001384
Protein mono-ADP-ribosyltransferase PARP16	IC50	=	1900.0	nM	5.72	Inhibition of full length recombinant human His6-tagged PARP16 expressed in Esch...	28001384
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	7800.0	nM	5.11	Inhibition of full length recombinant human His6-tagged PARP10 expressed in Esch...	28001384
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	7762.47	nM	5.11	Inhibition of full length recombinant human His6-tagged PARP10 expressed in Esch...	28001384

Literature References

PubMed	DOI	Target Context	# Activities
28001384	10.1021/acs.jmedchem.6b00990	Protein mono-ADP-ribosyltransferase PARP14	2
28001384	10.1021/acs.jmedchem.6b00990	Protein mono-ADP-ribosyltransferase PARP3	2
28001384	10.1021/acs.jmedchem.6b00990	Protein mono-ADP-ribosyltransferase PARP15	2
28001384	10.1021/acs.jmedchem.6b00990	Protein mono-ADP-ribosyltransferase PARP16	2
28001384	10.1021/acs.jmedchem.6b00990	Poly [ADP-ribose] polymerase 2	2
28001384	10.1021/acs.jmedchem.6b00990	Poly [ADP-ribose] polymerase 1	2
28001384	10.1021/acs.jmedchem.6b00990	Protein mono-ADP-ribosyltransferase PARP10	2
28001384	10.1021/acs.jmedchem.6b00990	Poly [ADP-ribose] polymerase tankyrase-2	2
28001384	10.1021/acs.jmedchem.6b00990	Poly [ADP-ribose] polymerase tankyrase-1	2
28001384	10.1021/acs.jmedchem.6b00990	Protein mono-ADP-ribosyltransferase PARP4	2
26652717	10.1021/acs.jmedchem.5b01498	PARP 1, 2 and 3	1
26652717	10.1021/acs.jmedchem.5b01498	LoVo	1
26652717	10.1021/acs.jmedchem.5b01498	NON-PROTEIN TARGET	1
26652717	10.1021/acs.jmedchem.5b01498	Poly [ADP-ribose] polymerase 1	1
38911148	10.1039/d4md00089g	Poly [ADP-ribose] polymerase 1	1

Data from ChEMBL 36 via Core Engine