Compound Detail

CHEMBL5205920

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O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5205920
Phase	Preclinical
Structure Type	MOL
InChI Key	KEZRNSQBXOWDMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

572.6

MW (Da)

6.95

ALogP

HBA

HBD

104.1

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H27F3N6O2
MW	572.59
Aromatic Rings	5
Heavy Atoms	42
NP-Likeness	-1.45

Activity Summary

IC50 64 meas. best 6.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.32	6.32	473.9	2
RPMI-8226 CHEMBL614882	IC50	6.14	6.14	730.0	1
SNB-75 CHEMBL614451	IC50	6.13	6.13	740.0	1
RXF 393 CHEMBL614886	IC50	5.97	5.97	1080.0	1
HCT-15 CHEMBL612263	IC50	5.97	5.97	1060.0	1
786-0 CHEMBL613102	IC50	5.97	5.97	1070.0	1
K562 CHEMBL385	IC50	5.9	5.9	1260.0	1
HOP-92 CHEMBL613889	IC50	5.9	5.9	1250.0	1
HCC 2998 CHEMBL613855	IC50	5.9	5.9	1260.0	1
Hs-578T CHEMBL614645	IC50	5.87	5.87	1340.0	1
HT-29 CHEMBL384	IC50	5.82	5.82	1510.0	1
Malme-3M CHEMBL614021	IC50	5.81	5.81	1540.0	1
MDA-MB-468 CHEMBL614335	IC50	5.79	5.79	1610.0	1
SR CHEMBL614300	IC50	5.78	5.78	1650.0	1
MOLT-4 CHEMBL614177	IC50	5.78	5.78	1670.0	1
CCRF-CEM CHEMBL382	IC50	5.77	5.77	1710.0	1
SF-295 CHEMBL614908	IC50	5.75	5.75	1760.0	1
PC-3 CHEMBL390	IC50	5.75	5.75	1790.0	1
OVCAR-3 CHEMBL614213	IC50	5.73	5.73	1870.0	1
CAKI-1 CHEMBL614067	IC50	5.72	5.72	1900.0	1
HCT-116 CHEMBL394	IC50	5.71	5.71	1970.0	1
UO-31 CHEMBL614388	IC50	5.68	5.68	2100.0	1
OVCAR-4 CHEMBL614051	IC50	5.67	5.67	2130.0	1
M14 CHEMBL614317	IC50	5.66	5.66	2180.0	1
U-251 CHEMBL615022	IC50	5.59	5.59	2570.0	1
KM12 CHEMBL614709	IC50	5.58	5.58	2630.0	1
SF-539 CHEMBL614860	IC50	5.56	5.56	2780.0	1
MCF7 CHEMBL387	IC50	5.56	5.56	2730.0	1
IGROV-1 CHEMBL613984	IC50	5.55	5.55	2830.0	1
MDA-MB-231 CHEMBL400	IC50	5.54	5.54	2850.0	1
COLO 205 CHEMBL614561	IC50	5.53	5.53	2970.0	1
A498 CHEMBL614516	IC50	5.5	5.5	3170.0	1
BT-549 CHEMBL614072	IC50	5.49	5.49	3260.0	1
SF-268 CHEMBL613977	IC50	5.49	5.49	3260.0	1
SK-MEL-5 CHEMBL614922	IC50	5.49	5.49	3250.0	1
HL-60(TB) CHEMBL4296429	IC50	5.47	5.47	3420.0	1
MDA-MB-435 CHEMBL614697	IC50	5.47	5.47	3410.0	1
A549 CHEMBL392	IC50	5.47	5.47	3350.0	1
T47D CHEMBL614361	IC50	5.47	5.47	3420.0	1
EKVX CHEMBL614487	IC50	5.46	5.46	3500.0	1
SK-MEL-28 CHEMBL614919	IC50	5.46	5.46	3480.0	1
NCI-H460 CHEMBL396	IC50	5.46	5.46	3480.0	1
SN12C CHEMBL614054	IC50	5.44	5.44	3650.0	1
SW-620 CHEMBL612262	IC50	5.42	5.42	3850.0	1
OVCAR-8 CHEMBL612555	IC50	5.41	5.41	3880.0	1
OVCAR-5 CHEMBL614214	IC50	5.4	5.4	3960.0	1
SNB-19 CHEMBL614164	IC50	5.4	5.4	3990.0	1
HOP-62 CHEMBL614643	IC50	5.39	5.39	4090.0	1
NCI-H322M CHEMBL614803	IC50	5.37	5.37	4240.0	1
UACC-62 CHEMBL614610	IC50	5.36	5.36	4410.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 10	IC50	=	473.9	nM	6.32	Inhibition of JNK3 (unknown origin)	35764033
Mitogen-activated protein kinase 10	IC50	=	478.63	nM	6.32	Inhibition of JNK3 (unknown origin)	35764033
RPMI-8226	IC50	=	730.0	nM	6.14	Antiproliferative activity against human RPMI-8226 cells measured after 48 hrs b...	35764033
SNB-75	IC50	=	740.0	nM	6.13	Antiproliferative activity against human SNB-75 cells measured after 48 hrs by S...	35764033
HCT-15	IC50	=	1060.0	nM	5.97	Antiproliferative activity against human HCT-15 cells measured after 48 hrs by S...	35764033
786-0	IC50	=	1070.0	nM	5.97	Antiproliferative activity against human 786-0 cells measured after 48 hrs by SR...	35764033
RXF 393	IC50	=	1080.0	nM	5.97	Antiproliferative activity against human RXF 393 cells measured after 48 hrs by ...	35764033
K562	IC50	=	1260.0	nM	5.9	Antiproliferative activity against human K562 cells measured after 48 hrs by SRB...	35764033
HOP-92	IC50	=	1250.0	nM	5.9	Antiproliferative activity against human HOP-92 cells measured after 48 hrs by S...	35764033
HCC 2998	IC50	=	1260.0	nM	5.9	Antiproliferative activity against human HCC 2998 cells measured after 48 hrs by...	35764033
Hs-578T	IC50	=	1340.0	nM	5.87	Antiproliferative activity against human Hs-578T cells measured after 48 hrs by ...	35764033
HT-29	IC50	=	1510.0	nM	5.82	Antiproliferative activity against human HT-29 cells measured after 48 hrs by SR...	35764033
Malme-3M	IC50	=	1540.0	nM	5.81	Antiproliferative activity against human Malme-3M cells measured after 48 hrs by...	35764033
MDA-MB-468	IC50	=	1610.0	nM	5.79	Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ...	35764033
MOLT-4	IC50	=	1670.0	nM	5.78	Antiproliferative activity against human MOLT-4 cells measured after 48 hrs by S...	35764033
SR	IC50	=	1650.0	nM	5.78	Antiproliferative activity against human SR cells measured after 48 hrs by SRB a...	35764033
CCRF-CEM	IC50	=	1710.0	nM	5.77	Antiproliferative activity against human CCRF-CEM cells measured after 48 hrs by...	35764033
SF-295	IC50	=	1760.0	nM	5.75	Antiproliferative activity against human SF-295 cells measured after 48 hrs by S...	35764033
PC-3	IC50	=	1790.0	nM	5.75	Antiproliferative activity against human PC-3 cells measured after 48 hrs by SRB...	35764033
OVCAR-3	IC50	=	1870.0	nM	5.73	Antiproliferative activity against human OVCAR-3 cells measured after 48 hrs by ...	35764033

Literature References

PubMed	DOI	Target Context	# Activities
35764033	10.1016/j.bmc.2022.116894	RPMI-8226	6
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	HT-29	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	HCC 2998	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	MOLT-4	2
35764033	10.1016/j.bmc.2022.116894	K562	2

Data from ChEMBL 36 via Core Engine