Compound Detail

CHEMBL1938415

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CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1938415
Phase	Preclinical
Structure Type	MOL
InChI Key	YXZBQCQAYNRRFP-IEBWSBKVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.5

MW (Da)

3.35

ALogP

HBA

HBD

120.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	9.22	9.22	0.6	1
Unchecked CHEMBL612545	Ki	6.77	6.77	170.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.58	6.58	260.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	6.3	6.3	500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	Ki	6.24	6.24	570.0	1

Parameter	Value	Units	Species
CL	160.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-phosphoinositide-dependent protein kinase 1	Ki	=	0.6	nM	9.22	Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PK...	22040023
Unchecked	Ki	=	170.0	nM	6.77	Inhibition of recombinant GST-tagged P70S6K using 5FAM-KRSRTRTDSYSAGQ-COOH as su...	22040023
RAC-alpha serine/threonine-protein kinase	Ki	=	260.0	nM	6.58	Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluore...	22040023
Serine/threonine-protein kinase mTOR	Ki	=	500.0	nM	6.3	Inhibition of GST-tagged mTOR assessed as phosphorylation at Thr46 in GFP-4E-BP1...	22040023
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	570.0	nM	6.24	Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay	22040023

PubMed	DOI	Target Context	# Activities
22040023	10.1021/jm201019k	3-phosphoinositide-dependent protein kinase 1	1
22040023	10.1021/jm201019k	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22040023	10.1021/jm201019k	Cytochrome P450 1A2	1
22040023	10.1021/jm201019k	Cytochrome P450 2C9	1
22040023	10.1021/jm201019k	Cytochrome P450 2D6	1
22040023	10.1021/jm201019k	Cytochrome P450 3A4	1
22040023	10.1021/jm201019k	No relevant target	1
22040023	10.1021/jm201019k	ADMET	1
22040023	10.1021/jm201019k	Liver microsomes	1
22040023	10.1021/jm201019k	Unchecked	1
22040023	10.1021/jm201019k	RAC-alpha serine/threonine-protein kinase	1
22040023	10.1021/jm201019k	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine