Compound Detail

CHEMBL1076555

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Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1076555
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFGXZJKLOFCECI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

302.8

MW (Da)

4.91

ALogP

HBA

HBD

45.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H11ClN2OS
MW	302.79
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-1.65

Activity Summary

Ki 28 meas. best 6.52

IC50 24 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	7.52	6.84	30.0	2
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	7.16	7.16	70.0	1
Sphingolipid delta(4)-desaturase DES1 CHEMBL2021749	Ki	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	6.37	6.37	430.0	3
Sphingosine kinase 1 CHEMBL4394	Ki	6.3	4.9269	500.0	13
Sphingosine kinase 1 CHEMBL4394	IC50	6.3	5.564	500.0	5
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.5	5.5	3162.3	1
Sphingosine kinase 2 CHEMBL3023	Ki	5.17	4.93	6700.0	9
A549 CHEMBL392	IC50	5.11	5.11	7800.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.11	5.11	7700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	5.035	8000.0	2
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.1	5.1	7943.3	1
MDA-MB-231 CHEMBL400	IC50	5.09	5.09	8200.0	1
NCI-H226 CHEMBL614740	IC50	5.07	5.07	8600.0	1
MEF CHEMBL614342	IC50	5.05	5.05	8900.0	1
HeLa CHEMBL399	IC50	5.04	5.04	9100.0	1
NCI-H460 CHEMBL396	IC50	5.04	5.04	9200.0	1
ADMET CHEMBL612558	IC50	4.84	4.84	14500.0	1
Sphingosine kinase 2 CHEMBL3023	IC50	4.7	4.7	20000.0	2
Sphingosine kinase 2 CHEMBL1075305	Ki	4.48	4.48	33000.0	1
Alpha-amylase 1A CHEMBL2478	IC50	2.98	2.98	1043000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	30.0	nM	7.52	Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) usi...	25036790
Transitional endoplasmic reticulum ATPase	IC50	=	70.0	nM	7.16	Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucoki...	20137940
Sphingolipid delta(4)-desaturase DES1	Ki	=	300.0	nM	6.52	Noncompetitive inhibition of DES1 in human HGC-27 cell lysates assessed as inhib...	33395289
Unchecked	IC50	=	430.0	nM	6.37	Inhibition of chymotrypsin-like activity of 20S proteasome	20137940
Unchecked	IC50	=	430.0	nM	6.37	Inhibition of trypsin-like activity of 20S proteasome	20137940
Unchecked	IC50	=	430.0	nM	6.37	Inhibition of caspase-like activity of 20S proteasome	20137940
Sphingosine kinase 1	Ki	=	500.0	nM	6.3	Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-...	23845219
Sphingosine kinase 1	IC50	=	500.0	nM	6.3	Inhibition of human Sphk1 (9 to 364 residues)	32949964
Sphingosine kinase 1	IC50	=	500.0	nM	6.3	Inhibition of SphK (unknown origin)	33539089
Sphingosine kinase 1	IC50	=	500.0	nM	6.3	Non competitive inhibition of Sphk-(unknown origin)	33539089
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	700.0	nM	6.16	Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate p...	25036790
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Sphingosine kinase 2	Ki	=	6700.0	nM	5.17	Inhibition of SK2 (unknown origin)	30889352
A549	IC50	=	7800.0	nM	5.11	Cytotoxicity against human A549 cells after 72 hrs by SRB assay	20598402
MIA PaCa-2	IC50	=	7700.0	nM	5.11	Cytotoxicity against human MIAPaCa2 cells after 72 hrs by SRB assay	20598402
MAP kinase-activated protein kinase 2	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Cytotoxicity against human H441 cells after 72 hrs by SRB assay	20598402
Sphingosine kinase 2	Ki	=	7900.0	nM	5.1	Inhibition of SK2 (unknown origin)	26780304

Literature References

PubMed	DOI	Target Context	# Activities
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
26780304	10.1021/acs.jmedchem.5b01439	PC-3	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
33539089	10.1021/acs.jmedchem.0c01467	Measles morbillivirus	3
21495716	10.1021/jm2001053	Sphingosine kinase 1	3
20137940	10.1016/j.bmcl.2010.01.058	Unchecked	3
23398362	10.1042/bj20121418	Mitogen-activated protein kinase 10	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase Fyn	2
23398362	10.1042/bj20121418	Death-associated protein kinase 1	2
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
23398362	10.1042/bj20121418	Dual specificity mitogen-activated protein kinase kinase 1	2
20598402	10.1016/j.ejmech.2010.06.005	NON-PROTEIN TARGET	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase ABL2	2

Data from ChEMBL 36 via Core Engine