Compound Detail

CHEMBL5191468

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O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5191468
Phase	Preclinical
Structure Type	MOL
InChI Key	BCNMJLRKWYKBBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

522.6

MW (Da)

6.07

ALogP

HBA

HBD

104.1

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H27FN6O2
MW	522.58
Aromatic Rings	5
Heavy Atoms	39
NP-Likeness	-1.46

Activity Summary

IC50 68 meas. best 7.01

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	7.01	6.48	97.4	3
SNB-75 CHEMBL614451	IC50	6.27	6.27	540.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.1	6.1	791.0	1
K562 CHEMBL385	IC50	6.09	6.09	810.0	1
Malme-3M CHEMBL614021	IC50	6.08	6.08	830.0	1
HOP-92 CHEMBL613889	IC50	6.07	6.07	860.0	1
786-0 CHEMBL613102	IC50	6.07	6.07	860.0	1
RPMI-8226 CHEMBL614882	IC50	6.06	6.06	870.0	1
HCT-15 CHEMBL612263	IC50	6.03	6.03	940.0	1
Hs-578T CHEMBL614645	IC50	6.01	6.01	980.0	1
RXF 393 CHEMBL614886	IC50	6.01	6.01	970.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.0	6.0	1000.0	1
HT-29 CHEMBL384	IC50	5.96	5.96	1090.0	1
HCC 2998 CHEMBL613855	IC50	5.96	5.96	1090.0	1
MDA-MB-468 CHEMBL614335	IC50	5.93	5.93	1180.0	1
A498 CHEMBL614516	IC50	5.92	5.92	1210.0	1
IGROV-1 CHEMBL613984	IC50	5.91	5.91	1230.0	1
MOLT-4 CHEMBL614177	IC50	5.9	5.9	1250.0	1
PC-3 CHEMBL390	IC50	5.88	5.88	1330.0	1
SF-295 CHEMBL614908	IC50	5.86	5.86	1380.0	1
CCRF-CEM CHEMBL382	IC50	5.85	5.85	1420.0	1
OVCAR-4 CHEMBL614051	IC50	5.84	5.84	1460.0	1
SR CHEMBL614300	IC50	5.82	5.82	1510.0	1
UO-31 CHEMBL614388	IC50	5.8	5.8	1580.0	1
M14 CHEMBL614317	IC50	5.8	5.8	1570.0	1
HCT-116 CHEMBL394	IC50	5.79	5.79	1620.0	1
SK-MEL-5 CHEMBL614922	IC50	5.79	5.79	1640.0	1
MDA-MB-435 CHEMBL614697	IC50	5.78	5.78	1660.0	1
T47D CHEMBL614361	IC50	5.72	5.72	1890.0	1
SF-539 CHEMBL614860	IC50	5.7	5.7	1980.0	1
U-251 CHEMBL615022	IC50	5.69	5.69	2050.0	1
CAKI-1 CHEMBL614067	IC50	5.69	5.69	2040.0	1
OVCAR-3 CHEMBL614213	IC50	5.67	5.67	2160.0	1
HL-60(TB) CHEMBL4296429	IC50	5.67	5.67	2150.0	1
OVCAR-8 CHEMBL612555	IC50	5.67	5.67	2130.0	1
BT-549 CHEMBL614072	IC50	5.66	5.66	2180.0	1
MDA-MB-231 CHEMBL400	IC50	5.66	5.66	2180.0	1
MCF7 CHEMBL387	IC50	5.63	5.63	2320.0	1
NCI-H460 CHEMBL396	IC50	5.63	5.63	2350.0	1
COLO 205 CHEMBL614561	IC50	5.63	5.63	2340.0	1
SK-MEL-28 CHEMBL614919	IC50	5.59	5.59	2540.0	1
SF-268 CHEMBL613977	IC50	5.58	5.58	2610.0	1
KM12 CHEMBL614709	IC50	5.58	5.58	2610.0	1
EKVX CHEMBL614487	IC50	5.56	5.56	2740.0	1
SN12C CHEMBL614054	IC50	5.55	5.55	2790.0	1
SW-620 CHEMBL612262	IC50	5.52	5.52	3040.0	1
SK-OV-3 CHEMBL614925	IC50	5.51	5.51	3120.0	1
NCI-H23 CHEMBL614997	IC50	5.51	5.51	3110.0	1
UACC-257 CHEMBL612796	IC50	5.51	5.51	3070.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 10	IC50	=	97.72	nM	7.01	Inhibition of JNK3 (unknown origin)	35764033
Mitogen-activated protein kinase 10	IC50	=	97.4	nM	7.01	Inhibition of JNK3 (unknown origin)	35764033
SNB-75	IC50	=	540.0	nM	6.27	Antiproliferative activity against human SNB-75 cells measured after 48 hrs by S...	35764033
Vascular endothelial growth factor receptor 3	IC50	=	791.0	nM	6.1	Inhibition of FLT4 (unknown origin)	35764033
K562	IC50	=	810.0	nM	6.09	Antiproliferative activity against human K562 cells measured after 48 hrs by SRB...	35764033
Malme-3M	IC50	=	830.0	nM	6.08	Antiproliferative activity against human Malme-3M cells measured after 48 hrs by...	35764033
HOP-92	IC50	=	860.0	nM	6.07	Antiproliferative activity against human HOP-92 cells measured after 48 hrs by S...	35764033
786-0	IC50	=	860.0	nM	6.07	Antiproliferative activity against human 786-0 cells measured after 48 hrs by SR...	35764033
RPMI-8226	IC50	=	870.0	nM	6.06	Antiproliferative activity against human RPMI-8226 cells measured after 48 hrs b...	35764033
HCT-15	IC50	=	940.0	nM	6.03	Antiproliferative activity against human HCT-15 cells measured after 48 hrs by S...	35764033
RXF 393	IC50	=	970.0	nM	6.01	Antiproliferative activity against human RXF 393 cells measured after 48 hrs by ...	35764033
Hs-578T	IC50	=	980.0	nM	6.01	Antiproliferative activity against human Hs-578T cells measured after 48 hrs by ...	35764033
Mitogen-activated protein kinase 8	IC50	=	1000.0	nM	6.0	Inhibition of JNK1-alpha-1 (unknown origin)	35764033
Mitogen-activated protein kinase 9	IC50	=	1000.0	nM	6.0	Inhibition of JNK2-alpha-2 (unknown origin)	35764033
HCC 2998	IC50	=	1090.0	nM	5.96	Antiproliferative activity against human HCC 2998 cells measured after 48 hrs by...	35764033
HT-29	IC50	=	1090.0	nM	5.96	Antiproliferative activity against human HT-29 cells measured after 48 hrs by SR...	35764033
MDA-MB-468	IC50	=	1180.0	nM	5.93	Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ...	35764033
A498	IC50	=	1210.0	nM	5.92	Antiproliferative activity against human A498 cells measured after 48 hrs by SRB...	35764033
IGROV-1	IC50	=	1230.0	nM	5.91	Antiproliferative activity against human IGROV-1 cells measured after 48 hrs by ...	35764033
MOLT-4	IC50	=	1250.0	nM	5.9	Antiproliferative activity against human MOLT-4 cells measured after 48 hrs by S...	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	4
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	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
35764033	10.1016/j.bmc.2022.116894	HL-60(TB)	2

Data from ChEMBL 36 via Core Engine