Compound Detail

CHEMBL5182819

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COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(F)cc3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5182819
Phase	Preclinical
Structure Type	MOL
InChI Key	BBDDFAGBJKUSTL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

536.6

MW (Da)

6.37

ALogP

HBA

HBD

93.1

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H29FN6O2
MW	536.61
Aromatic Rings	5
Heavy Atoms	40
NP-Likeness	-1.65

Activity Summary

IC50 60 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.0	6.0	1000.0	1
K562 CHEMBL385	IC50	5.53	5.53	2960.0	1
HL-60(TB) CHEMBL4296429	IC50	5.42	5.42	3770.0	1
MOLT-4 CHEMBL614177	IC50	5.41	5.41	3940.0	1
SNB-75 CHEMBL614451	IC50	5.38	5.38	4180.0	1
MDA-MB-468 CHEMBL614335	IC50	5.32	5.32	4830.0	1
NCI-H522 CHEMBL614387	IC50	5.29	5.29	5070.0	1
UO-31 CHEMBL614388	IC50	5.29	5.29	5100.0	1
Malme-3M CHEMBL614021	IC50	5.26	5.26	5450.0	1
SK-MEL-5 CHEMBL614922	IC50	5.25	5.25	5640.0	1
MDA-MB-435 CHEMBL614697	IC50	5.25	5.25	5610.0	1
HCT-116 CHEMBL394	IC50	5.24	5.24	5700.0	1
RPMI-8226 CHEMBL614882	IC50	5.22	5.22	5960.0	1
RXF 393 CHEMBL614886	IC50	5.22	5.22	6020.0	1
PC-3 CHEMBL390	IC50	5.21	5.21	6230.0	1
OVCAR-3 CHEMBL614213	IC50	5.21	5.21	6180.0	1
BT-549 CHEMBL614072	IC50	5.21	5.21	6240.0	1
Hs-578T CHEMBL614645	IC50	5.21	5.21	6240.0	1
SF-539 CHEMBL614860	IC50	5.2	5.2	6340.0	1
HOP-92 CHEMBL613889	IC50	5.2	5.2	6250.0	1
SK-MEL-2 CHEMBL614917	IC50	5.2	5.2	6300.0	1
SK-MEL-28 CHEMBL614919	IC50	5.18	5.18	6570.0	1
NCI-H460 CHEMBL396	IC50	5.18	5.18	6540.0	1
M14 CHEMBL614317	IC50	5.17	5.17	6710.0	1
SF-268 CHEMBL613977	IC50	5.15	5.15	7080.0	1
UACC-257 CHEMBL612796	IC50	5.15	5.15	7050.0	1
NCI/ADR-RES CHEMBL613829	IC50	5.14	5.14	7290.0	1
SF-295 CHEMBL614908	IC50	5.14	5.14	7160.0	1
MCF7 CHEMBL387	IC50	5.14	5.14	7170.0	1
HT-29 CHEMBL384	IC50	5.14	5.14	7170.0	1
HCC 2998 CHEMBL613855	IC50	5.13	5.13	7380.0	1
A498 CHEMBL614516	IC50	5.13	5.13	7370.0	1
UACC-62 CHEMBL614610	IC50	5.12	5.12	7570.0	1
HCT-15 CHEMBL612263	IC50	5.12	5.12	7640.0	1
SR CHEMBL614300	IC50	5.11	5.11	7700.0	1
MDA-MB-231 CHEMBL400	IC50	5.11	5.11	7840.0	1
SW-620 CHEMBL612262	IC50	5.1	5.1	8020.0	1
T47D CHEMBL614361	IC50	5.1	5.1	7950.0	1
COLO 205 CHEMBL614561	IC50	5.09	5.09	8170.0	1
CCRF-CEM CHEMBL382	IC50	5.07	5.07	8530.0	1
CAKI-1 CHEMBL614067	IC50	5.06	5.06	8630.0	1
786-0 CHEMBL613102	IC50	5.03	5.03	9340.0	1
IGROV-1 CHEMBL613984	IC50	5.03	5.03	9340.0	1
EKVX CHEMBL614487	IC50	5.02	5.02	9630.0	1
NCI-H322M CHEMBL614803	IC50	5.02	5.02	9580.0	1
SN12C CHEMBL614054	IC50	5.01	5.01	9830.0	1
U-251 CHEMBL615022	IC50	5.01	5.01	9840.0	1
A549 CHEMBL392	IC50	5.0	5.0	9950.0	1
NCI-H23 CHEMBL614997	IC50	5.0	5.0	10100.0	1
KM12 CHEMBL614709	IC50	4.98	4.98	10500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 10	IC50	=	1000.0	nM	6.0	Inhibition of JNK3 (unknown origin)	35764033
K562	IC50	=	2960.0	nM	5.53	Antiproliferative activity against human K562 cells measured after 48 hrs by SRB...	35764033
HL-60(TB)	IC50	=	3770.0	nM	5.42	Antiproliferative activity against human HL-60(TB) cells measured after 48 hrs b...	35764033
MOLT-4	IC50	=	3940.0	nM	5.41	Antiproliferative activity against human MOLT-4 cells measured after 48 hrs by S...	35764033
SNB-75	IC50	=	4180.0	nM	5.38	Antiproliferative activity against human SNB-75 cells measured after 48 hrs by S...	35764033
MDA-MB-468	IC50	=	4830.0	nM	5.32	Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs ...	35764033
NCI-H522	IC50	=	5070.0	nM	5.29	Antiproliferative activity against human NCI-H522 cells measured after 48 hrs by...	35764033
UO-31	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human UO-31 cells measured after 48 hrs by SR...	35764033
Malme-3M	IC50	=	5450.0	nM	5.26	Antiproliferative activity against human Malme-3M cells measured after 48 hrs by...	35764033
SK-MEL-5	IC50	=	5640.0	nM	5.25	Antiproliferative activity against human SK-MEL-5 cells measured after 48 hrs by...	35764033
MDA-MB-435	IC50	=	5610.0	nM	5.25	Antiproliferative activity against human MDA-MB-435 cells measured after 48 hrs ...	35764033
HCT-116	IC50	=	5700.0	nM	5.24	Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ...	35764033
RPMI-8226	IC50	=	5960.0	nM	5.22	Antiproliferative activity against human RPMI-8226 cells measured after 48 hrs b...	35764033
RXF 393	IC50	=	6020.0	nM	5.22	Antiproliferative activity against human RXF 393 cells measured after 48 hrs by ...	35764033
BT-549	IC50	=	6240.0	nM	5.21	Antiproliferative activity against human BT-549 cells measured after 48 hrs by S...	35764033
Hs-578T	IC50	=	6240.0	nM	5.21	Antiproliferative activity against human Hs-578T cells measured after 48 hrs by ...	35764033
OVCAR-3	IC50	=	6180.0	nM	5.21	Antiproliferative activity against human OVCAR-3 cells measured after 48 hrs by ...	35764033
PC-3	IC50	=	6230.0	nM	5.21	Antiproliferative activity against human PC-3 cells measured after 48 hrs by SRB...	35764033
SK-MEL-2	IC50	=	6300.0	nM	5.2	Antiproliferative activity against human SK-MEL-2 cells measured after 48 hrs by...	35764033
HOP-92	IC50	=	6250.0	nM	5.2	Antiproliferative activity against human HOP-92 cells measured after 48 hrs by S...	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