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Compound Detail

CHEMBL3950704

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C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC5(C)CC5)nc34)[nH]c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950704
Phase Preclinical
Structure Type MOL
InChI Key QBCXALHYIBOFGV-SNVBAGLBSA-N
4
Targets
9
Activities
1
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.70
ALogP
5
HBA
3
HBD
91.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O2
MW 363.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.07

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 9.7 9.66 0.2 4
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 9.44 9.42 0.4 3
Serine/threonine-protein kinase PIM
CHEMBL3559682
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.g-1 Homo sapiens
CL 49.0 mL.min-1.g-1 Rattus norvegicus
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
CL 49.0 mL.min-1.g-1 Rattus norvegicus
CL 20.0 mL.min-1.g-1 Homo sapiens
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
F 5.0 % Rattus norvegicus
F 5.0 % Rattus norvegicus
Fu 0.061 - Rattus norvegicus
Fu 0.061 - Rattus norvegicus
Fu - - Homo sapiens
T1/2 0.6 hr Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 0.2 nM 9.7 Inhibition of full length recombinant PIM1 (unknown origin) assessed as reductio... 30624936
Serine/threonine-protein kinase pim-1 IC50 = 0.2 nM 9.7 Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reducti... 27285051
Serine/threonine-protein kinase pim-1 IC50 = 0.238 nM 9.62 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-1 IC50 = 0.238 nM 9.62 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-2 IC50 = 0.364 nM 9.44 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-2 IC50 = 0.38 nM 9.42 Inhibition of full length recombinant PIM2 (unknown origin) assessed as reductio... 30624936
Serine/threonine-protein kinase pim-2 IC50 = 0.4 nM 9.4 Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reducti... 27285051
Unchecked IC50 = 11.0 nM 7.96 Inhibition of PIM1/PIM2/PIM3 in human KMS-12-BM cells assessed as reduction in B... 30624936
Serine/threonine-protein kinase PIM IC50 = 11.0 nM 7.96 Inhibition of pan Pim in human KMS-12-BM cells assessed as reduction in phosphor... 27285051

Literature References

PubMed DOI Target Context # Activities
27285051 10.1021/acs.jmedchem.6b00610 ADMET 12
30624936 10.1021/acs.jmedchem.8b01733 ADMET 8
30624936 10.1021/acs.jmedchem.8b01733 No relevant target 3
27285051 10.1021/acs.jmedchem.6b00610 No relevant target 2
30624936 10.1021/acs.jmedchem.8b01733 Serine/threonine-protein kinase pim-1 1
30624936 10.1021/acs.jmedchem.8b01733 Serine/threonine-protein kinase pim-2 1
30624936 10.1021/acs.jmedchem.8b01733 Unchecked 1
27285051 10.1021/acs.jmedchem.6b00610 Serine/threonine-protein kinase pim-1 1
27285051 10.1021/acs.jmedchem.6b00610 Serine/threonine-protein kinase pim-2 1
27285051 10.1021/acs.jmedchem.6b00610 Serine/threonine-protein kinase PIM 1
27285051 10.1021/acs.jmedchem.6b00610 Unchecked 1

Data from ChEMBL 36 via Core Engine