Compound Detail

CHEMBL5179338

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O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179338
Phase	Preclinical
Structure Type	MOL
InChI Key	XJAJDOWMQVDEOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

619.0

MW (Da)

7.33

ALogP

HBA

HBD

86.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H26ClF3N6O2
MW	619.05
Aromatic Rings	5
Heavy Atoms	44
NP-Likeness	-1.77

Activity Summary

IC50 60 meas. best 6.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNB-75 CHEMBL614451	IC50	6.2	6.2	630.0	1
MOLT-4 CHEMBL614177	IC50	6.03	6.03	930.0	1
PC-3 CHEMBL390	IC50	6.01	6.01	970.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.0	6.0	1000.0	1
MDA-MB-468 CHEMBL614335	IC50	5.99	5.99	1030.0	1
T47D CHEMBL614361	IC50	5.95	5.95	1130.0	1
RPMI-8226 CHEMBL614882	IC50	5.92	5.92	1210.0	1
SF-295 CHEMBL614908	IC50	5.82	5.82	1500.0	1
CCRF-CEM CHEMBL382	IC50	5.8	5.8	1590.0	1
OVCAR-3 CHEMBL614213	IC50	5.75	5.75	1760.0	1
MCF7 CHEMBL387	IC50	5.75	5.75	1800.0	1
HCT-116 CHEMBL394	IC50	5.73	5.73	1860.0	1
OVCAR-4 CHEMBL614051	IC50	5.7	5.7	2020.0	1
K562 CHEMBL385	IC50	5.67	5.67	2130.0	1
MDA-MB-435 CHEMBL614697	IC50	5.64	5.64	2290.0	1
HL-60(TB) CHEMBL4296429	IC50	5.63	5.63	2340.0	1
RXF 393 CHEMBL614886	IC50	5.62	5.62	2420.0	1
NCI-H460 CHEMBL396	IC50	5.61	5.61	2470.0	1
SK-MEL-5 CHEMBL614922	IC50	5.59	5.59	2580.0	1
HOP-92 CHEMBL613889	IC50	5.59	5.59	2590.0	1
EKVX CHEMBL614487	IC50	5.59	5.59	2570.0	1
UACC-62 CHEMBL614610	IC50	5.57	5.57	2680.0	1
NCI-H522 CHEMBL614387	IC50	5.56	5.56	2770.0	1
HCT-15 CHEMBL612263	IC50	5.55	5.55	2840.0	1
NCI/ADR-RES CHEMBL613829	IC50	5.54	5.54	2910.0	1
ACHN CHEMBL614519	IC50	5.52	5.52	3000.0	1
M14 CHEMBL614317	IC50	5.52	5.52	3030.0	1
UO-31 CHEMBL614388	IC50	5.52	5.52	3000.0	1
COLO 205 CHEMBL614561	IC50	5.52	5.52	3010.0	1
MDA-MB-231 CHEMBL400	IC50	5.51	5.51	3070.0	1
SR CHEMBL614300	IC50	5.51	5.51	3070.0	1
NCI-H226 CHEMBL614740	IC50	5.49	5.49	3220.0	1
SN12C CHEMBL614054	IC50	5.49	5.49	3210.0	1
KM12 CHEMBL614709	IC50	5.48	5.48	3340.0	1
BT-549 CHEMBL614072	IC50	5.48	5.48	3330.0	1
Malme-3M CHEMBL614021	IC50	5.48	5.48	3300.0	1
SF-268 CHEMBL613977	IC50	5.48	5.48	3300.0	1
Hs-578T CHEMBL614645	IC50	5.47	5.47	3390.0	1
SK-MEL-28 CHEMBL614919	IC50	5.47	5.47	3410.0	1
SK-MEL-2 CHEMBL614917	IC50	5.45	5.45	3540.0	1
NCI-H23 CHEMBL614997	IC50	5.43	5.43	3690.0	1
786-0 CHEMBL613102	IC50	5.4	5.4	4020.0	1
SNB-19 CHEMBL614164	IC50	5.39	5.39	4060.0	1
HT-29 CHEMBL384	IC50	5.39	5.39	4100.0	1
SF-539 CHEMBL614860	IC50	5.38	5.38	4210.0	1
CAKI-1 CHEMBL614067	IC50	5.38	5.38	4180.0	1
OVCAR-5 CHEMBL614214	IC50	5.38	5.38	4130.0	1
U-251 CHEMBL615022	IC50	5.37	5.37	4230.0	1
A549 CHEMBL392	IC50	5.36	5.36	4340.0	1
A498 CHEMBL614516	IC50	5.33	5.33	4720.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNB-75	IC50	=	630.0	nM	6.2	Antiproliferative activity against human SNB-75 cells measured after 48 hrs by S...	35764033
MOLT-4	IC50	=	930.0	nM	6.03	Antiproliferative activity against human MOLT-4 cells measured after 48 hrs by S...	35764033
PC-3	IC50	=	970.0	nM	6.01	Antiproliferative activity against human PC-3 cells measured after 48 hrs by SRB...	35764033
Mitogen-activated protein kinase 10	IC50	=	1000.0	nM	6.0	Inhibition of JNK3 (unknown origin)	35764033
MDA-MB-468	IC50	=	1030.0	nM	5.99	Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ...	35764033
T47D	IC50	=	1130.0	nM	5.95	Antiproliferative activity against human T47D cells measured after 48 hrs by SRB...	35764033
RPMI-8226	IC50	=	1210.0	nM	5.92	Antiproliferative activity against human RPMI-8226 cells measured after 48 hrs b...	35764033
SF-295	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human SF-295 cells measured after 48 hrs by S...	35764033
CCRF-CEM	IC50	=	1590.0	nM	5.8	Antiproliferative activity against human CCRF-CEM cells measured after 48 hrs by...	35764033
MCF7	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human MCF7 cells measured after 48 hrs by SRB...	35764033
OVCAR-3	IC50	=	1760.0	nM	5.75	Antiproliferative activity against human OVCAR-3 cells measured after 48 hrs by ...	35764033
HCT-116	IC50	=	1860.0	nM	5.73	Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ...	35764033
OVCAR-4	IC50	=	2020.0	nM	5.7	Antiproliferative activity against human OVCAR-4 cells measured after 48 hrs by ...	35764033
K562	IC50	=	2130.0	nM	5.67	Antiproliferative activity against human K562 cells measured after 48 hrs by SRB...	35764033
MDA-MB-435	IC50	=	2290.0	nM	5.64	Antiproliferative activity against human MDA-MB-435 cells measured after 48 hrs ...	35764033
HL-60(TB)	IC50	=	2340.0	nM	5.63	Antiproliferative activity against human HL-60(TB) cells measured after 48 hrs b...	35764033
RXF 393	IC50	=	2420.0	nM	5.62	Antiproliferative activity against human RXF 393 cells measured after 48 hrs by ...	35764033
NCI-H460	IC50	=	2470.0	nM	5.61	Antiproliferative activity against human NCI-H460 cells measured after 48 hrs by...	35764033
SK-MEL-5	IC50	=	2580.0	nM	5.59	Antiproliferative activity against human SK-MEL-5 cells measured after 48 hrs by...	35764033
EKVX	IC50	=	2570.0	nM	5.59	Antiproliferative activity against human EKVX cells measured after 48 hrs by SRB...	35764033

Literature References

PubMed	DOI	Target Context	# Activities
35764033	10.1016/j.bmc.2022.116894	Epidermal growth factor receptor	5
35764033	10.1016/j.bmc.2022.116894	Mitogen-activated protein kinase 10	3
35764033	10.1016/j.bmc.2022.116894	NCI-H226	2
35764033	10.1016/j.bmc.2022.116894	HCT-15	2
35764033	10.1016/j.bmc.2022.116894	HCT-116	2
35764033	10.1016/j.bmc.2022.116894	COLO 205	2
35764033	10.1016/j.bmc.2022.116894	NCI-H522	2
35764033	10.1016/j.bmc.2022.116894	NCI-H460	2
35764033	10.1016/j.bmc.2022.116894	NCI-H322M	2
35764033	10.1016/j.bmc.2022.116894	NCI-H23	2
35764033	10.1016/j.bmc.2022.116894	CCRF-CEM	2
35764033	10.1016/j.bmc.2022.116894	HOP-92	2
35764033	10.1016/j.bmc.2022.116894	HOP-62	2
35764033	10.1016/j.bmc.2022.116894	EKVX	2
35764033	10.1016/j.bmc.2022.116894	A549	2
35764033	10.1016/j.bmc.2022.116894	SR	2
35764033	10.1016/j.bmc.2022.116894	RPMI-8226	2
35764033	10.1016/j.bmc.2022.116894	MOLT-4	2
35764033	10.1016/j.bmc.2022.116894	K562	2
35764033	10.1016/j.bmc.2022.116894	HL-60(TB)	2

Data from ChEMBL 36 via Core Engine