Compound Detail

CHEMBL5571636

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C[C@@H](C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571636
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXYKQNYSXHNQMV-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.4

MW (Da)

1.85

ALogP

HBA

HBD

110.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188	IC50	8.35	8.35	4.5	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	6.52	6.52	302.8	1
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	6.42	6.42	377.0	1
Protein mono-ADP-ribosyltransferase PARP12 CHEMBL2429709	IC50	6.18	6.18	664.0	1
Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154	IC50	6.16	6.16	694.0	1
Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164	IC50	6.04	6.04	901.0	1
CT26 CHEMBL613866	IC50	4.79	4.615	16170.0	2

Parameter	Value	Units	Species
AUC	1797.0	ng.hr.mL-1	Mus musculus
AUC	16999.0	ng.hr.mL-1	Mus musculus
CL	9.617	mL.min-1.kg-1	Mus musculus
Cmax	1.36	ug.mL-1	Mus musculus
Cmax	7.347	ug.mL-1	Mus musculus
F	94.6	%	Mus musculus
MRT	1.52	hr	Mus musculus
MRT	2.52	hr	Mus musculus
T1/2	1.22	hr	Mus musculus
T1/2	1.76	hr	Mus musculus
Tmax	0.08	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Vd	0.978	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein mono-ADP-ribosyltransferase TIPARP	IC50	=	4.5	nM	8.35	Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplat...	38059836
Poly [ADP-ribose] polymerase 2	IC50	=	302.8	nM	6.52	Inhibition of PARP2 (unknown origin) measured after 1 hr incubation by microplat...	38059836
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	377.0	nM	6.42	Inhibition of PARP10 (unknown origin) measured after 1 hr incubation by micropla...	38059836
Protein mono-ADP-ribosyltransferase PARP12	IC50	=	664.0	nM	6.18	Inhibition of PARP12 (unknown origin) measured after 1 hr incubation by micropla...	38059836
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	694.0	nM	6.16	Inhibition of TNKS2 (unknown origin) measured after 1 hr incubation by microplat...	38059836
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	901.0	nM	6.04	Inhibition of TNKS1 (unknown origin) measured after 1 hr incubation by microplat...	38059836
CT26	IC50	=	16170.0	nM	4.79	Antiproliferative activity against mouse CT26 cells measured after 6 days incuba...	38059836
CT26	IC50	=	36070.0	nM	4.44	Antiproliferative activity against mouse CT26 cells measured after 6 days incuba...	38059836

PubMed	DOI	Target Context	# Activities
38059836	10.1021/acs.jmedchem.3c01764	ADMET	25
38059836	10.1021/acs.jmedchem.3c01764	CT26	15
38059836	10.1021/acs.jmedchem.3c01764	Protein mono-ADP-ribosyltransferase TIPARP	4
38059836	10.1021/acs.jmedchem.3c01764	Poly [ADP-ribose] polymerase 2	1
38059836	10.1021/acs.jmedchem.3c01764	Poly [ADP-ribose] polymerase tankyrase-1	1
38059836	10.1021/acs.jmedchem.3c01764	Poly [ADP-ribose] polymerase tankyrase-2	1
38059836	10.1021/acs.jmedchem.3c01764	Protein mono-ADP-ribosyltransferase PARP10	1
38059836	10.1021/acs.jmedchem.3c01764	Protein mono-ADP-ribosyltransferase PARP11	1
38059836	10.1021/acs.jmedchem.3c01764	Protein mono-ADP-ribosyltransferase PARP12	1
38059836	10.1021/acs.jmedchem.3c01764	Protein mono-ADP-ribosyltransferase PARP14	1
38059836	10.1021/acs.jmedchem.3c01764	AML12	1
38059836	10.1021/acs.jmedchem.3c01764	Cytochrome P450 2C9	1
38059836	10.1021/acs.jmedchem.3c01764	Cytochrome P450 2D6	1
38059836	10.1021/acs.jmedchem.3c01764	Cytochrome P450 3A4/3A5	1

Data from ChEMBL 36 via Core Engine