Compound Detail

CHEMBL1213327

COENZYME_A

🧪 Phase III

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🧪 Phase III

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1213327
Name	COENZYME_A
Phase	Phase III
Structure Type	MOL
InChI Key	RGJOEKWQDUBAIZ-IBOSZNHHSA-N

Known Names

Coash Coenzyme a Coenzyme_a

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

767.5

MW (Da)

-1.67

ALogP

HBA

HBD

346.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Unknown

Flags

Natural Product

Extended Properties

Molecular Formula	C21H36N7O16P3S
MW	767.54
Aromatic Rings	2
Heavy Atoms	48
NP-Likeness	0.61

Indications

Hyperlipoproteinemias Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 6 meas. best 5.92

Ki 3 meas. best 5.83

Kd 1 meas. best 6.81

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-alpha-acetyltransferase 50 CHEMBL4630854	Kd	6.81	6.81	156.0	1
Unchecked CHEMBL612545	IC50	5.92	5.3267	1200.0	3
Unchecked CHEMBL612545	Ki	5.83	5.57	1480.0	2
Histone acetyltransferase KAT2B CHEMBL5500	IC50	4.38	4.38	41910.0	1
Histone acetyltransferase p300 CHEMBL3784	IC50	4.34	4.34	45940.0	1
Choline O-acetyltransferase CHEMBL4039	Ki	4.12	4.12	75000.0	1
Histone acetyltransferase KAT5 CHEMBL5750	IC50	4.08	4.08	82270.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.006667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-alpha-acetyltransferase 50	Kd	=	156.0	nM	6.81	Binding affinity to full length human N-terminal His-tagged/GST-tagged Naa50 exp...	32550998
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of Mycobacterium tuberculosis H37Rv FACL28	19182784
Unchecked	IC50	=	1250.0	nM	5.9	Inhibition of Mycobacterium tuberculosis H37Rv FAAL19	19182784
Unchecked	Ki	=	1480.0	nM	5.83	Inhibition of Mycobacterium tuberculosis H37Rv FACL28	19182784
Unchecked	Ki	=	4900.0	nM	5.31	Inhibition of Mycobacterium tuberculosis H37Rv FAAL19	19182784
Histone acetyltransferase KAT2B	IC50	=	41910.0	nM	4.38	Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)	19114310
Histone acetyltransferase p300	IC50	=	45940.0	nM	4.34	Inhibition of recombinant p300	19114310
Unchecked	IC50	=	68580.0	nM	4.16	Inhibition of His6x-tagged yeast recombinant Esa1 (105-445) expressed in Escheri...	19114310
Choline O-acetyltransferase	Ki	=	75000.0	nM	4.12	Inhibition of choline acetyltransferase isolated from squid head ganglia	7310833
Histone acetyltransferase KAT5	IC50	=	82270.0	nM	4.08	Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3)...	19114310

Literature References

PubMed	DOI	Target Context	# Activities
19182784	10.1038/nchembio.143	Unchecked	11
32550998	10.1021/acsmedchemlett.0c00029	N-alpha-acetyltransferase 50	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
7310833	10.1021/jm00144a035	Choline O-acetyltransferase	1
19114310	10.1016/j.bmc.2008.12.014	Unchecked	1
19114310	10.1016/j.bmc.2008.12.014	Histone acetyltransferase KAT5	1
19114310	10.1016/j.bmc.2008.12.014	Histone acetyltransferase p300	1
19114310	10.1016/j.bmc.2008.12.014	Histone acetyltransferase KAT2B	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
37054560	10.1016/j.ejmech.2023.115350	Serine/threonine-protein phosphatase 5	1

Data from ChEMBL 36 via Core Engine