Compound Detail

CHEMBL4160915

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C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCN(C(=O)c4cccc(-c5c6ccc(=[N+](CC)CC)cc-6oc6cc(N(CC)CC)ccc56)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4160915
Phase	Preclinical
Structure Type	MOL
InChI Key	ARJUYTZASOLYBR-JOXMVPQYSA-M
Parent Compound	CHEMBL4301980
Active Moiety	CHEMBL4301980

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1006.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C65H89ClN4O5
MW	1041.90

Activity Summary

EC50 6 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	EC50	7.4	7.4	40.0	1
MCF7 CHEMBL387	EC50	7.3	7.3	50.0	1
A-375 CHEMBL613859	EC50	7.3	7.3	50.0	1
SW-1736 CHEMBL614773	EC50	7.3	7.3	50.0	1
HT-29 CHEMBL384	EC50	6.85	6.85	140.0	1
NIH3T3 CHEMBL614822	EC50	6.44	6.44	360.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	EC50	=	40.0	nM	7.4	Cytotoxicity against human A2780 cells after 96 hrs by SRB assay	29960206
A-375	EC50	=	50.0	nM	7.3	Cytotoxicity against human A375 cells after 96 hrs by SRB assay	29960206
MCF7	EC50	=	50.0	nM	7.3	Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay	29960206
SW-1736	EC50	=	50.0	nM	7.3	Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay	29960206
HT-29	EC50	=	140.0	nM	6.85	Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay	29960206
NIH3T3	EC50	=	360.0	nM	6.44	Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay	29960206

Literature References

PubMed	DOI	Target Context	# Activities
29960206	10.1016/j.ejmech.2018.06.051	ADMET	2
29960206	10.1016/j.ejmech.2018.06.051	A-375	1
29960206	10.1016/j.ejmech.2018.06.051	A2780	1
29960206	10.1016/j.ejmech.2018.06.051	HT-29	1
29960206	10.1016/j.ejmech.2018.06.051	MCF7	1
29960206	10.1016/j.ejmech.2018.06.051	NIH3T3	1
29960206	10.1016/j.ejmech.2018.06.051	SW-1736	1
29960206	10.1016/j.ejmech.2018.06.051	Unchecked	1

Data from ChEMBL 36 via Core Engine