Compound Detail

CHEMBL135561

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COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL135561
Phase	Preclinical
Structure Type	MOL
InChI Key	GKFPROVOIQKYTO-UZLBHIALSA-N

556

Targets

671

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

447.6

MW (Da)

3.05

ALogP

HBA

HBD

93.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H29N3O3S2
MW	447.63
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.73

Activity Summary

IC50 671 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2094108	IC50	9.3	8.35	0.5	2
MEL-JUSO CHEMBL1075501	IC50	6.74	6.74	183.8	1
ONS-76 CHEMBL2366068	IC50	6.08	6.08	838.5	1
IA-LM CHEMBL2366366	IC50	6.02	6.02	955.0	1
A498 CHEMBL614516	IC50	5.97	5.97	1059.4	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1
CGTH-W-1 CHEMBL2366300	IC50	5.88	5.88	1330.5	1
SW1710 CHEMBL1075590	IC50	5.78	5.78	1676.5	1
SR CHEMBL614300	IC50	5.78	5.78	1672.3	1
HOP-62 CHEMBL614643	IC50	5.77	5.77	1702.3	1
Capan-2 CHEMBL1075417	IC50	5.75	5.75	1784.9	1
NCI-H1355 CHEMBL2366227	IC50	5.74	5.74	1819.2	1
QIMR-WIL CHEMBL2366337	IC50	5.64	5.64	2264.0	1
NCI-H1437 CHEMBL1075513	IC50	5.59	5.59	2560.6	1
Ca9-22 CHEMBL1075404	IC50	5.58	5.58	2614.6	1
HCT-15 CHEMBL612263	IC50	5.58	5.58	2605.1	1
SJSA-1 CHEMBL2366298	IC50	5.57	5.57	2676.5	1
SW1783 CHEMBL1075591	IC50	5.55	5.55	2845.1	1
COLO-829 CHEMBL2366275	IC50	5.53	5.53	2951.9	1
TCC-SUP CHEMBL615010	IC50	5.53	5.53	2961.1	1
HMV-2 cell line CHEMBL614826	IC50	5.52	5.52	3003.4	1
FTC-133 CHEMBL1075445	IC50	5.5	5.5	3125.8	1
RCC10RGB CHEMBL2366191	IC50	5.5	5.5	3140.9	1
HT-29 CHEMBL384	IC50	5.48	5.48	3298.2	1
A2780 CHEMBL614004	IC50	5.45	5.45	3515.7	1
YT CHEMBL2366114	IC50	5.44	5.44	3660.4	1
KS-1 CHEMBL2366228	IC50	5.43	5.43	3712.8	1
L-540 CHEMBL2366153	IC50	5.42	5.42	3841.7	1
Kasumi 1 CHEMBL613988	IC50	5.42	5.42	3783.9	1
MKN-28 CHEMBL614353	IC50	5.42	5.42	3791.5	1
SK-MES-1 CHEMBL614923	IC50	5.4	5.4	3947.2	1
COLO-679 CHEMBL1075426	IC50	5.39	5.39	4075.6	1
VM-CUB-1 CHEMBL1075607	IC50	5.38	5.38	4174.2	1
KGN CHEMBL2366154	IC50	5.37	5.37	4284.2	1
BB30-HNC CHEMBL2366271	IC50	5.37	5.37	4265.7	1
LCLC-97TM1 CHEMBL1075489	IC50	5.36	5.36	4371.5	1
DU-4475 CHEMBL2366246	IC50	5.36	5.36	4379.8	1
MC-CAR CHEMBL2366274	IC50	5.35	5.35	4505.4	1
HT-144 CHEMBL2366291	IC50	5.34	5.34	4569.4	1
647-V CHEMBL1075384	IC50	5.33	5.33	4710.1	1
HuP-T3 CHEMBL1075477	IC50	5.33	5.33	4623.2	1
LB831-BLC CHEMBL2366222	IC50	5.32	5.32	4757.5	1
COLO-680N CHEMBL1075427	IC50	5.3	5.3	4948.9	1
SW1088 CHEMBL614243	IC50	5.29	5.29	5160.8	1
NCI-H661 CHEMBL1075544	IC50	5.28	5.28	5209.9	1
MHH-CALL-2 CHEMBL2366286	IC50	5.28	5.28	5212.4	1
A101D CHEMBL2366306	IC50	5.28	5.28	5260.4	1
NCI-H2122 CHEMBL1075533	IC50	5.26	5.26	5471.4	1
A 172 CHEMBL614512	IC50	5.25	5.25	5670.5	1
CAL-85-1 CHEMBL1075415	IC50	5.23	5.23	5915.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	0.5	nM	9.3	Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as dec...	28505447
Protein farnesyltransferase	IC50	=	40.0	nM	7.4	Inhibition of Trypanosoma brucei protein farnesyltransferase	14711313
MEL-JUSO	IC50	=	183.81	nM	6.74	SANGER: Inhibition of human MEL-JUSO cell growth in a cell viability assay.	-
ONS-76	IC50	=	838.5	nM	6.08	SANGER: Inhibition of human ONS-76 cell growth in a cell viability assay.	-
IA-LM	IC50	=	955.02	nM	6.02	SANGER: Inhibition of human IA-LM cell growth in a cell viability assay.	-
A498	IC50	=	1059.39	nM	5.97	SANGER: Inhibition of human A498 cell growth in a cell viability assay.	-
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of recombinant FT (unknown origin) using FPP as substrate preincubate...	27620969
CGTH-W-1	IC50	=	1330.51	nM	5.88	SANGER: Inhibition of human CGTH-W-1 cell growth in a cell viability assay.	-
SR	IC50	=	1672.27	nM	5.78	SANGER: Inhibition of human SR cell growth in a cell viability assay.	-
SW1710	IC50	=	1676.46	nM	5.78	SANGER: Inhibition of human SW1710 cell growth in a cell viability assay.	-
HOP-62	IC50	=	1702.35	nM	5.77	SANGER: Inhibition of human HOP-62 cell growth in a cell viability assay.	-
Capan-2	IC50	=	1784.92	nM	5.75	SANGER: Inhibition of human Capan-2 cell growth in a cell viability assay.	-
NCI-H1355	IC50	=	1819.23	nM	5.74	SANGER: Inhibition of human NCI-H1355 cell growth in a cell viability assay.	-
QIMR-WIL	IC50	=	2264.0	nM	5.64	SANGER: Inhibition of human QIMR-WIL cell growth in a cell viability assay.	-
NCI-H1437	IC50	=	2560.64	nM	5.59	SANGER: Inhibition of human NCI-H1437 cell growth in a cell viability assay.	-
Ca9-22	IC50	=	2614.63	nM	5.58	SANGER: Inhibition of human Ca9-22 cell growth in a cell viability assay.	-
HCT-15	IC50	=	2605.12	nM	5.58	SANGER: Inhibition of human HCT-15 cell growth in a cell viability assay.	-
SJSA-1	IC50	=	2676.5	nM	5.57	SANGER: Inhibition of human SJSA-1 cell growth in a cell viability assay.	-
SW1783	IC50	=	2845.14	nM	5.55	SANGER: Inhibition of human SW1783 cell growth in a cell viability assay.	-
TCC-SUP	IC50	=	2961.06	nM	5.53	SANGER: Inhibition of human TCCSUP cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL1201861	DU-145	1
38758695	10.1021/acs.jmedchem.3c02129	GTPase KRas	1
-	10.6019/CHEMBL1201861	ES3	1
-	10.6019/CHEMBL1201861	ES5	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	EM-2	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EHEB	1
-	10.6019/CHEMBL1201861	DU-4475	1
9784104	10.1021/jm980298s	NIH3T3	1
-	10.6019/CHEMBL1201861	Daudi	1
-	10.6019/CHEMBL1201861	Daoy	1
-	10.6019/CHEMBL1201861	DV-90	1
-	10.6019/CHEMBL1201861	DSH1	1
-	10.6019/CHEMBL1201861	DOK	1
14711313	10.1021/jm030236o	NIH3T3	1
14711313	10.1021/jm030236o	Trypanosoma brucei rhodesiense	1
14711313	10.1021/jm030236o	Trypanosoma brucei brucei	1

Data from ChEMBL 36 via Core Engine