Compound Detail

CHEMBL1230607

PHA-793887

Phase I

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Phase I

CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1230607
Name	PHA-793887
Phase	Phase I
Structure Type	MOL
InChI Key	HUXYBQXJVXOMKX-UHFFFAOYSA-N

Known Names

Pha-793887

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

361.5

MW (Da)

2.31

ALogP

HBA

HBD

81.3

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C19H31N5O2
MW	361.49
Aromatic Rings	1
Heavy Atoms	26
NP-Likeness	-0.82

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Cyclin-dependent kinase inhibitor	INHIBITOR	Cyclin-dependent kinase	✓	✓

Indications

Neoplasms

Activity Summary

Kd 24 meas. best 8.52

IC50 20 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phenylalanine--tRNA ligase beta subunit CHEMBL4105969	Kd	8.52	8.52	3.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	8.3	8.3	5.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	8.3	8.3	5.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	8.15	8.15	7.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	8.1	8.1	8.0	1
Cyclin-dependent kinase 3 CHEMBL4442	Kd	8.1	8.1	8.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	8.1	8.1	8.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.1	8.1	8.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	8.1	8.1	8.0	1
General transcription and DNA repair factor IIH helicase subunit XPD CHEMBL4105743	Kd	8.0	8.0	10.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	8.0	8.0	10.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	8.0	8.0	10.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	7.92	7.92	12.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	7.54	7.54	29.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.22	7.22	60.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.21	7.21	62.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	7.19	7.19	65.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.1	7.1	79.0	1
A2780 CHEMBL614004	IC50	7.05	7.05	90.0	1
Cyclin-dependent kinase 2 CHEMBL301	Kd	7.01	7.01	98.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	6.99	6.99	103.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Kd	6.87	6.87	135.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.86	6.86	138.0	1
HCT-116 CHEMBL394	IC50	6.79	6.79	163.0	1
Serine/threonine-protein kinase 26 CHEMBL5941	Kd	6.76	6.76	175.0	1
COLO 205 CHEMBL614561	IC50	6.73	6.73	188.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	6.66	6.66	218.0	1
Mitogen-activated protein kinase 15 CHEMBL5198	Kd	6.58	6.58	264.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.54	6.54	285.0	1
DU-145 CHEMBL613508	IC50	6.52	6.52	303.0	1
A-375 CHEMBL613859	IC50	6.4	6.4	396.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	6.35	6.35	444.0	1
PC-3 CHEMBL390	IC50	6.22	6.22	601.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	Kd	6.08	6.08	838.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Kd	6.06	6.06	864.0	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Kd	6.0	6.0	1002.0	1
MCF7 CHEMBL387	IC50	5.89	5.89	1284.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	5.66	5.66	2184.0	1
Mitogen-activated protein kinase 3 CHEMBL3385	Kd	5.63	5.63	2330.0	1
Protein kinase C theta type CHEMBL3920	Kd	5.63	5.63	2341.0	1
Cyclin-dependent kinase 1 CHEMBL308	Kd	5.59	5.59	2565.0	1
BXPC-3 CHEMBL614530	IC50	5.46	5.46	3444.0	1
Cyclin-dependent kinase 13 CHEMBL1795192	Kd	5.45	5.45	3582.0	1
Cyclin-dependent kinase 12 CHEMBL3559692	Kd	5.44	5.44	3657.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	6940.61	ng.hr.mL-1	Mus musculus
CL	23.9	mL.min-1.kg-1	Mus musculus
Cmax	36500.0	nM	Mus musculus
T1/2	4.1	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phenylalanine--tRNA ligase beta subunit	Kd	=	3.0	nM	8.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 5	IC50	=	5.0	nM	8.3	Inhibition of CDK5 (unknown origin)	32707525
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	5.0	nM	8.3	Inhibition of CDK5/p25 by scintillation proximity assay	20153204
Dual specificity protein kinase CLK2	Kd	=	7.0	nM	8.15	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 7	Kd	=	8.0	nM	8.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 2	IC50	=	8.0	nM	8.1	Inhibition of CDK2 (unknown origin)	32707525
Cyclin-dependent kinase 2/cyclin E1	IC50	=	8.0	nM	8.1	Inhibition of CDK2/cyclin E by scintillation proximity assay	20153204
Cyclin-dependent kinase 2/cyclin A	IC50	=	8.0	nM	8.1	Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintill...	20153204
Cyclin-dependent kinase 3	Kd	=	8.0	nM	8.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
General transcription and DNA repair factor IIH helicase subunit XPD	Kd	=	10.0	nM	8.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 7/ cyclin H	IC50	=	10.0	nM	8.0	Inhibition of CDK7/cyclin H by scintillation proximity assay	20153204
Cyclin-dependent kinase 7	IC50	=	10.0	nM	8.0	Inhibition of CDK7 (unknown origin)	32707525
Glycogen synthase kinase-3 beta	Kd	=	12.0	nM	7.92	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Glycogen synthase kinase-3 alpha	Kd	=	29.0	nM	7.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 1/cyclin B1	IC50	=	60.0	nM	7.22	Inhibition of CDK1/cyclin B	20153204
Cyclin-dependent kinase 4/cyclin D1	IC50	=	62.0	nM	7.21	Inhibition of CDK4/cyclin D1 by scintillation proximity assay	20153204
Serine/threonine-protein kinase D3	Kd	=	65.0	nM	7.19	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Glycogen synthase kinase-3 beta	IC50	=	79.0	nM	7.1	Inhibition of GSK3-beta by scintillation proximity assay	20153204
A2780	IC50	=	90.0	nM	7.05	Antiproliferative activity against human A2780 cells after 72 hrs by fluorescenc...	20153204
Cyclin-dependent kinase 2	Kd	=	98.0	nM	7.01	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	262
-	10.6019/CHEMBL4689842	Fibroblast	262
-	10.6019/CHEMBL4689842	HEK-293T	261
20153204	10.1016/j.bmc.2010.01.042	A2780	13
20153204	10.1016/j.bmc.2010.01.042	Unchecked	8
20153204	10.1016/j.bmc.2010.01.042	Mus musculus	8
29191878	10.1126/science.aan4368	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
20153204	10.1016/j.bmc.2010.01.042	Cyclin-dependent kinase	4
20153204	10.1016/j.bmc.2010.01.042	HCT-116	3
20153204	10.1016/j.bmc.2010.01.042	No relevant target	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
20153204	10.1016/j.bmc.2010.01.042	BXPC-3	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
20153204	10.1016/j.bmc.2010.01.042	cAMP-dependent protein kinase catalytic subunit alpha	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
20153204	10.1016/j.bmc.2010.01.042	Serine/threonine-protein kinase PAK 4	1
20153204	10.1016/j.bmc.2010.01.042	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
20153204	10.1016/j.bmc.2010.01.042	Proto-oncogene tyrosine-protein kinase receptor Ret	1
20153204	10.1016/j.bmc.2010.01.042	High affinity nerve growth factor receptor	1

Data from ChEMBL 36 via Core Engine