Compound Detail

CHEMBL4101106

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FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4101106
Phase	Preclinical
Structure Type	MOL
InChI Key	AWKOHKZMMSJRFV-IZLXSDGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.7

MW (Da)

5.67

ALogP

HBA

HBD

40.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 4 CHEMBL2107	IC50	6.78	6.78	168.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	6.27	6.27	538.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.72	4.72	19200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 4	IC50	=	168.0	nM	6.78	Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF...	29350534
Cytochrome P450 2D6	IC50	=	538.0	nM	6.27	Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u...	29350534
Cytochrome P450 3A4	IC50	=	19200.0	nM	4.72	Inhibition of CYP3A4 (unknown origin)	29350534

PubMed	DOI	Target Context	# Activities
29350534	10.1021/acs.jmedchem.7b01420	Unchecked	3
29350534	10.1021/acs.jmedchem.7b01420	C-X-C chemokine receptor type 4	2
29350534	10.1021/acs.jmedchem.7b01420	No relevant target	2
29350534	10.1021/acs.jmedchem.7b01420	Liver	2
29350534	10.1021/acs.jmedchem.7b01420	Cytochrome P450 2D6	1
29350534	10.1021/acs.jmedchem.7b01420	Cytochrome P450 3A4	1
29350534	10.1021/acs.jmedchem.7b01420	Cytochrome P450 2C19	1
29350534	10.1021/acs.jmedchem.7b01420	Cytochrome P450 2C8	1
29350534	10.1021/acs.jmedchem.7b01420	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine