Compound Detail

CHEMBL259181

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OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259181
Phase	Preclinical
Structure Type	MOL
InChI Key	DOKZLKDGUQWMSX-HKBQPEDESA-N

426

Targets

666

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

567.7

MW (Da)

6.84

ALogP

HBA

HBD

85.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C36H33N5O2
MW	567.69
Aromatic Rings	6
Heavy Atoms	43
NP-Likeness	-0.60

Activity Summary

IC50 662 meas. best 6.38

EC50 3 meas. best 6.3

Kd 1 meas. best 6.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EW-13 CHEMBL2366124	IC50	6.38	6.38	412.8	1
ADP-ribosylation factor GTPase-activating protein 1 CHEMBL5465332	EC50	6.3	6.3	500.0	1
HEK293 CHEMBL614818	EC50	6.3	6.3	500.0	1
ADP-ribosylation factor 1 CHEMBL5985	Kd	6.21	6.21	620.0	1
KU812 cell line CHEMBL613997	IC50	6.2	6.2	636.8	1
SIG-M5 CHEMBL2366251	IC50	6.18	6.18	654.3	1
SNU-449 CHEMBL1075585	IC50	5.96	5.96	1092.8	1
639-V CHEMBL1075383	IC50	5.94	5.94	1149.8	1
786-0 CHEMBL613102	IC50	5.9	5.9	1260.1	1
HuTu80 CHEMBL614582	IC50	5.88	5.88	1306.6	1
ES1 CHEMBL2366146	IC50	5.86	5.86	1381.2	1
RPMI-7951 CHEMBL612447	IC50	5.85	5.85	1410.4	1
SW1710 CHEMBL1075590	IC50	5.84	5.84	1430.8	1
Unchecked CHEMBL612545	EC50	5.82	5.82	1500.0	1
DU-4475 CHEMBL2366246	IC50	5.79	5.79	1630.6	1
MKN-28 CHEMBL614353	IC50	5.76	5.76	1727.4	1
KYSE-270 CHEMBL1075486	IC50	5.75	5.75	1764.8	1
H4 CHEMBL1075452	IC50	5.73	5.73	1861.6	1
EOL1 CHEMBL614489	IC50	5.73	5.73	1879.0	1
G-361 CHEMBL614036	IC50	5.69	5.69	2055.6	1
CAL-51 CHEMBL1075411	IC50	5.65	5.65	2229.8	1
SK-N-DZ CHEMBL1075579	IC50	5.65	5.65	2226.2	1
MCF7 CHEMBL387	IC50	5.65	5.65	2256.3	1
HGC-27 CHEMBL1075463	IC50	5.64	5.64	2312.2	1
COLO 205 CHEMBL614561	IC50	5.64	5.64	2293.8	1
MFH-ino CHEMBL2366262	IC50	5.62	5.62	2410.9	1
CAL-12T CHEMBL1075406	IC50	5.61	5.61	2479.9	1
HCT-15 CHEMBL612263	IC50	5.6	5.6	2494.5	1
VA-ES-BJ CHEMBL2366259	IC50	5.59	5.59	2574.3	1
SJSA-1 CHEMBL2366298	IC50	5.59	5.59	2558.6	1
COLO-679 CHEMBL1075426	IC50	5.58	5.58	2657.9	1
Calu-1 CHEMBL613505	IC50	5.58	5.58	2608.9	1
NCI-H2122 CHEMBL1075533	IC50	5.57	5.57	2717.7	1
8305C CHEMBL1075386	IC50	5.56	5.56	2759.6	1
NCI-H460 CHEMBL396	IC50	5.56	5.56	2733.9	1
PSN1 CHEMBL614241	IC50	5.55	5.55	2834.2	1
SK-LMS-1 CHEMBL2366096	IC50	5.53	5.53	2940.9	1
Daoy CHEMBL612519	IC50	5.53	5.53	2930.4	1
IMR-5 CHEMBL2366209	IC50	5.51	5.51	3102.3	1
HOS CHEMBL614736	IC50	5.51	5.51	3076.7	1
TE-8 CHEMBL2366182	IC50	5.5	5.5	3169.8	1
SW-620 CHEMBL612262	IC50	5.5	5.5	3158.1	1
LB771-HNC CHEMBL2366099	IC50	5.49	5.49	3250.3	1
SF-295 CHEMBL614908	IC50	5.49	5.49	3228.4	1
GDM-1 CHEMBL2366157	IC50	5.48	5.48	3326.8	1
697 CHEMBL2366253	IC50	5.48	5.48	3320.6	1
HEL CHEMBL613888	IC50	5.48	5.48	3281.8	1
A-431 CHEMBL614069	IC50	5.48	5.48	3324.8	1
RKO CHEMBL614879	IC50	5.47	5.47	3369.8	1
KYSE-510 CHEMBL613868	IC50	5.46	5.46	3448.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EW-13	IC50	=	412.84	nM	6.38	SANGER: Inhibition of human EW-13 cell growth in a cell viability assay.	-
ADP-ribosylation factor GTPase-activating protein 1	EC50	=	500.0	nM	6.3	Inhibition of ARFGAP1 (unknown origin)	36641861
HEK293	EC50	=	500.0	nM	6.3	Effect on Wnt/beta-casein reporter pathway in HEK293 cells expressing super(8X)T...	17460038
ADP-ribosylation factor 1	Kd	=	620.0	nM	6.21	Binding affinity to ADP-ribosylation factor 1 expressed HEK293 cells by surface ...	17460038
KU812 cell line	IC50	=	636.77	nM	6.2	SANGER: Inhibition of human KU812 cell growth in a cell viability assay.	-
SIG-M5	IC50	=	654.33	nM	6.18	SANGER: Inhibition of human SIG-M5 cell growth in a cell viability assay.	-
SNU-449	IC50	=	1092.79	nM	5.96	SANGER: Inhibition of human SNU-449 cell growth in a cell viability assay.	-
639-V	IC50	=	1149.77	nM	5.94	SANGER: Inhibition of human 639-V cell growth in a cell viability assay.	-
786-0	IC50	=	1260.09	nM	5.9	SANGER: Inhibition of human 786-0 cell growth in a cell viability assay.	-
HuTu80	IC50	=	1306.59	nM	5.88	SANGER: Inhibition of human HUTU-80 cell growth in a cell viability assay.	-
ES1	IC50	=	1381.24	nM	5.86	SANGER: Inhibition of human ES1 cell growth in a cell viability assay.	-
RPMI-7951	IC50	=	1410.37	nM	5.85	SANGER: Inhibition of human RPMI-7951 cell growth in a cell viability assay.	-
SW1710	IC50	=	1430.82	nM	5.84	SANGER: Inhibition of human SW1710 cell growth in a cell viability assay.	-
Unchecked	EC50	=	1500.0	nM	5.82	Synergistic agonist activity at Wnt/beta-catenin (unknown origin) expressed in W...	26152429
DU-4475	IC50	=	1630.62	nM	5.79	SANGER: Inhibition of human DU-4475 cell growth in a cell viability assay.	-
MKN-28	IC50	=	1727.39	nM	5.76	SANGER: Inhibition of human MKN28 cell growth in a cell viability assay.	-
KYSE-270	IC50	=	1764.85	nM	5.75	SANGER: Inhibition of human KYSE-270 cell growth in a cell viability assay.	-
EOL1	IC50	=	1879.02	nM	5.73	SANGER: Inhibition of human EoL-1-cell cell growth in a cell viability assay.	-
H4	IC50	=	1861.6	nM	5.73	SANGER: Inhibition of human H4 cell growth in a cell viability assay.	-
G-361	IC50	=	2055.56	nM	5.69	SANGER: Inhibition of human G-361 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
17460038	10.1073/pnas.0702136104	HEK293	7
17460038	10.1073/pnas.0702136104	ADP-ribosylation factor 1	3
17460038	10.1073/pnas.0702136104	Molecular identity unknown	2
26152429	10.1016/j.bmcl.2015.06.062	ADP-ribosylation factor GTPase-activating protein 1	2
36641861	10.1016/j.ejmech.2023.115104	ADP-ribosylation factor GTPase-activating protein 1	2
17460038	10.1073/pnas.0702136104	MDA-MB-231	2
17460038	10.1073/pnas.0702136104	ADP-ribosylation factor 6	2
-	10.6019/CHEMBL1201861	DOK	1
-	10.6019/CHEMBL1201861	DSH1	1
-	10.6019/CHEMBL1201861	DV-90	1
-	10.6019/CHEMBL1201861	Daoy	1
-	10.6019/CHEMBL1201861	Daudi	1
-	10.6019/CHEMBL1201861	DU-145	1
-	10.6019/CHEMBL1201861	DU-4475	1
-	10.6019/CHEMBL1201861	EHEB	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EM-2	1
36641861	10.1016/j.ejmech.2023.115104	MDA-MB-231	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	ES5	1

Data from ChEMBL 36 via Core Engine