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Compound Detail

CHEMBL6012745

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CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5CC)ccc34)nc2C[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6012745
Phase Preclinical
Structure Type MOL
InChI Key IMMLXIZVTUKHEQ-CZBREUMFSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
3.94
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N7O2
MW 539.68
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.20

Activity Summary

Ki 7 meas. best 10.3
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.3 10.3 0.1 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.2 10.2 0.1 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 9.8 9.8 0.2 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 8.9 8.9 1.3 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 Ki = 0.05 nM 10.3 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.05 nM 10.3 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK2 Ki = 0.063 nM 10.2 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.063 nM 10.2 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.158 nM 9.8 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.158 nM 9.8 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 1.26 nM 8.9 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3.98 nM 8.4 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -

Data from ChEMBL 36 via Core Engine