Compound Detail

CHEMBL4568404

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C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC5(C)CC5)nc34)[nH]c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4568404
Phase	Preclinical
Structure Type	MOL
InChI Key	WPKXXVMGORDACP-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

3.67

ALogP

HBA

HBD

91.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 10.3

EC50 1 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	10.3	10.3	0.1	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	10.3	10.3	0.1	1
EOL1 CHEMBL614489	IC50	8.7	8.7	2.0	1
Unchecked CHEMBL612545	IC50	7.92	7.475	12.0	2
KMS-12-BM CHEMBL4296455	EC50	7.82	7.82	15.0	1
KMS-12-BM CHEMBL4296455	IC50	7.31	7.31	49.0	1
RPMI-8226 CHEMBL614882	IC50	6.98	6.98	104.0	1
OPM-2 CHEMBL2366353	IC50	6.18	6.18	667.0	1

Parameter	Value	Units	Species
CL	54.0	mL.min-1.g-1	Homo sapiens
CL	81.0	mL.min-1.g-1	Rattus norvegicus
CL	13.33	mL.min-1.kg-1	Rattus norvegicus
CL	2.333	mL.min-1.kg-1	Canis lupus familiaris
F	85.0	%	Rattus norvegicus
F	56.0	%	Canis lupus familiaris
Fu	0.04	-	Rattus norvegicus
Fu	0.045	-	Canis lupus familiaris
Fu	0.033	-	Mus musculus
Fu	0.039	-	Homo sapiens
T1/2	2.2	hr	Rattus norvegicus
T1/2	11.2	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	0.05	nM	10.3	Inhibition of full length recombinant PIM1 (unknown origin) assessed as reductio...	30624936
Serine/threonine-protein kinase pim-2	IC50	=	0.05	nM	10.3	Inhibition of full length recombinant PIM2 (unknown origin) assessed as reductio...	30624936
EOL1	IC50	=	2.0	nM	8.7	Antiproliferative activity against human EOL-1 cells after 72 hrs by CellTiter-G...	30624936
Unchecked	IC50	=	12.0	nM	7.92	Inhibition of PIM1/PIM2/PIM3 in human KMS-12-BM cells assessed as reduction in B...	30624936
KMS-12-BM	EC50	=	15.0	nM	7.82	Antitumor activity against human KMS-12-BM cells xenografted in po dosed SCID-be...	30624936
KMS-12-BM	IC50	=	49.0	nM	7.31	Antiproliferative activity against human KMS-12-BM cells after 72 hrs by CellTit...	30624936
Unchecked	IC50	=	93.0	nM	7.03	Antiproliferative activity against human OCI-M1 cells after 72 hrs by CellTiter-...	30624936
RPMI-8226	IC50	=	104.0	nM	6.98	Antiproliferative activity against human RPMI8226 cells after 72 hrs by CellTite...	30624936
OPM-2	IC50	=	667.0	nM	6.18	Antiproliferative activity against human OPM2 cells after 72 hrs by CellTiter-Gl...	30624936

PubMed	DOI	Target Context	# Activities
30624936	10.1021/acs.jmedchem.8b01733	ADMET	18
30624936	10.1021/acs.jmedchem.8b01733	KMS-12-BM	8
30624936	10.1021/acs.jmedchem.8b01733	Mus musculus	6
30624936	10.1021/acs.jmedchem.8b01733	No relevant target	3
30624936	10.1021/acs.jmedchem.8b01733	Serine/threonine-protein kinase pim-1	2
30624936	10.1021/acs.jmedchem.8b01733	Unchecked	2
30624936	10.1021/acs.jmedchem.8b01733	Serine/threonine-protein kinase pim-2	1
30624936	10.1021/acs.jmedchem.8b01733	Voltage-gated inwardly rectifying potassium channel KCNH2	1
30624936	10.1021/acs.jmedchem.8b01733	Dual specificity protein kinase CLK4	1
30624936	10.1021/acs.jmedchem.8b01733	Dual specificity mitogen-activated protein kinase kinase 3	1
30624936	10.1021/acs.jmedchem.8b01733	Mitogen-activated protein kinase 10	1
30624936	10.1021/acs.jmedchem.8b01733	RPMI-8226	1
30624936	10.1021/acs.jmedchem.8b01733	OPM-2	1
30624936	10.1021/acs.jmedchem.8b01733	EOL1	1

Data from ChEMBL 36 via Core Engine