Compound Detail

CHEMBL512504

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N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL512504
Phase	Preclinical
Structure Type	MOL
InChI Key	CTESJDQKVOEUOY-UHFFFAOYSA-N

574

Targets

683

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

360.4

MW (Da)

4.21

ALogP

HBA

HBD

97.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H12N2O3S
MW	360.39
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-0.62

Activity Summary

IC50 669 meas. best 8.66

EC50 11 meas. best 8.02

Kd 3 meas. best 6.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CMK CHEMBL2366177	IC50	8.66	8.66	2.2	1
SIG-M5 CHEMBL2366251	IC50	8.11	8.11	7.9	1
Unchecked CHEMBL612545	EC50	8.02	6.42	9.6	6
MV4-11 CHEMBL613835	IC50	7.64	7.64	22.7	1
GDM-1 CHEMBL2366157	IC50	7.59	7.59	25.5	1
A-431 CHEMBL614069	IC50	7.54	7.54	29.2	1
NALM-6 CHEMBL614187	IC50	7.5	7.5	31.7	1
KM12 CHEMBL614709	IC50	7.49	7.49	32.1	1
QIMR-WIL CHEMBL2366337	IC50	7.44	7.44	36.4	1
NH-12 CHEMBL2366263	IC50	7.43	7.43	36.9	1
Kasumi 1 CHEMBL613988	IC50	7.38	7.38	41.8	1
ML-2 CHEMBL614356	IC50	7.36	7.36	43.4	1
YT CHEMBL2366114	IC50	7.33	7.33	46.7	1
Daudi CHEMBL614281	IC50	7.3	7.3	49.8	1
OCI-AML2 CHEMBL2366220	IC50	7.24	7.24	57.2	1
ALL-PO CHEMBL2366294	IC50	7.24	7.24	57.9	1
MOLT-16 CHEMBL2366362	IC50	7.21	7.21	61.9	1
EHEB CHEMBL2366258	IC50	7.2	7.2	63.2	1
AM-38 CHEMBL2366192	IC50	7.19	7.19	64.4	1
C8166 CHEMBL614533	IC50	7.18	7.18	66.2	1
RPMI-6666 CHEMBL2366187	IC50	7.17	7.17	68.0	1
BC1 cell line CHEMBL614277	IC50	7.16	7.16	69.7	1
CTV-1 CHEMBL2366360	IC50	7.14	7.14	73.0	1
HC-1 CHEMBL2366299	IC50	7.08	7.08	83.1	1
JIYOYE CHEMBL614588	IC50	7.08	7.08	83.7	1
RS4-11 CHEMBL2366159	IC50	7.07	7.07	85.7	1
PF-382 CHEMBL2366235	IC50	7.07	7.07	85.9	1
G-361 CHEMBL614036	IC50	7.05	7.05	88.2	1
LOX IMVI CHEMBL614096	IC50	7.05	7.05	88.3	1
A3-KAW CHEMBL2366273	IC50	7.04	7.04	91.7	1
LOUCY CHEMBL2366252	IC50	7.02	7.02	96.4	1
EOL1 CHEMBL614489	IC50	7.02	7.02	95.6	1
HL-60 CHEMBL383	IC50	7.01	7.01	97.4	1
MC116 CHEMBL2366256	IC50	7.0	7.0	100.1	1
CESS CHEMBL2366361	IC50	7.0	7.0	101.1	1
HCC2157 CHEMBL2366126	IC50	6.98	6.98	104.5	1
REH CHEMBL2366320	IC50	6.98	6.98	103.8	1
BL-70 CHEMBL2366317	IC50	6.97	6.97	108.0	1
HEL CHEMBL613888	IC50	6.97	6.97	107.3	1
NCI-H1770 CHEMBL2366171	IC50	6.96	6.96	108.7	1
SK-MM-2 CHEMBL2366232	IC50	6.96	6.96	109.4	1
MONO-MAC-6 CHEMBL2366062	IC50	6.94	6.94	113.7	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4533	EC50	6.94	6.94	116.0	1
MOLT-4 CHEMBL614177	IC50	6.94	6.94	114.5	1
SR CHEMBL614300	IC50	6.94	6.94	113.9	1
KE-37 CHEMBL2366287	IC50	6.89	6.89	129.2	1
HDLM-2 CHEMBL2366231	IC50	6.87	6.87	136.2	1
ST486 CHEMBL2366293	IC50	6.87	6.87	135.3	1
ARH-77 CHEMBL2366241	IC50	6.85	6.85	140.6	1
EB2 CHEMBL2366338	IC50	6.85	6.85	142.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	80.0	ng.hr.mL-1	Mus musculus
CL	24.0	mL.min-1.kg-1	Mus musculus
CL	52.48	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	3.0	mL.min-1.g-1	Homo sapiens
F	2.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CMK	IC50	=	2.202	nM	8.66	SANGER: Inhibition of human CMK cell growth in a cell viability assay.	-
SIG-M5	IC50	=	7.856	nM	8.11	SANGER: Inhibition of human SIG-M5 cell growth in a cell viability assay.	-
Unchecked	EC50	=	9.6	nM	8.02	Activation of human recombinant AMPK alpha2/beta1/gamma1 using substrate-1 pepti...	27132866
MV4-11	IC50	=	22.74	nM	7.64	SANGER: Inhibition of human MV-4-11 cell growth in a cell viability assay.	-
GDM-1	IC50	=	25.53	nM	7.59	SANGER: Inhibition of human GDM-1 cell growth in a cell viability assay.	-
A-431	IC50	=	29.19	nM	7.54	SANGER: Inhibition of human A431 cell growth in a cell viability assay.	-
NALM-6	IC50	=	31.66	nM	7.5	SANGER: Inhibition of human NALM-6 cell growth in a cell viability assay.	-
KM12	IC50	=	32.13	nM	7.49	SANGER: Inhibition of human KM12 cell growth in a cell viability assay.	-
QIMR-WIL	IC50	=	36.42	nM	7.44	SANGER: Inhibition of human QIMR-WIL cell growth in a cell viability assay.	-
NH-12	IC50	=	36.89	nM	7.43	SANGER: Inhibition of human NH-12 cell growth in a cell viability assay.	-
Kasumi 1	IC50	=	41.8	nM	7.38	SANGER: Inhibition of human KASUMI-1 cell growth in a cell viability assay.	-
ML-2	IC50	=	43.44	nM	7.36	SANGER: Inhibition of human ML-2 cell growth in a cell viability assay.	-
YT	IC50	=	46.7	nM	7.33	SANGER: Inhibition of human YT cell growth in a cell viability assay.	-
Daudi	IC50	=	49.79	nM	7.3	SANGER: Inhibition of human Daudi cell growth in a cell viability assay.	-
ALL-PO	IC50	=	57.93	nM	7.24	SANGER: Inhibition of human ALL-PO cell growth in a cell viability assay.	-
OCI-AML2	IC50	=	57.2	nM	7.24	SANGER: Inhibition of human OCI-AML2 cell growth in a cell viability assay.	-
MOLT-16	IC50	=	61.91	nM	7.21	SANGER: Inhibition of human MOLT-16 cell growth in a cell viability assay.	-
EHEB	IC50	=	63.25	nM	7.2	SANGER: Inhibition of human EHEB cell growth in a cell viability assay.	-
AM-38	IC50	=	64.4	nM	7.19	SANGER: Inhibition of human AM-38 cell growth in a cell viability assay.	-
C8166	IC50	=	66.19	nM	7.18	SANGER: Inhibition of human C8166 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
17855357	10.1074/jbc.m706536200	Unchecked	26
17855357	10.1074/jbc.m706536200	5'-AMP-activated protein kinase catalytic subunit alpha-1	3
24900722	10.1021/ml400157g	Mus musculus	3
-	10.6019/CHEMBL3301361	ADMET	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	3
24900695	10.1021/ml400028q	Unchecked	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
27132866	10.1016/j.bmc.2016.04.034	Unchecked	2
-	10.6019/CHEMBL1201861	DV-90	1
-	10.6019/CHEMBL1201861	Daoy	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
-	10.6019/CHEMBL1201861	DOK	1
20154666	10.1038/nchembio.318	Unchecked	1
-	10.6019/CHEMBL1201861	ES5	1
-	10.6019/CHEMBL1201861	ES3	1
37595546	10.1016/j.ejmech.2023.115722	Unchecked	1

Data from ChEMBL 36 via Core Engine