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Compound Detail

CHEMBL5970510

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CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5CC)ccc34)nc2C[C@H]1C(=O)N1CC(C)(N(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5970510
Phase Preclinical
Structure Type MOL
InChI Key LXCJYFUAMDZSGA-MHZLTWQESA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

541.7
MW (Da)
4.19
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39N7O2
MW 541.70
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.38

Activity Summary

Ki 11 meas. best 10.49
IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.49 10.49 0.0 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.3 10.3 0.1 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 9.8 9.8 0.2 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.0 9.0 1.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.032 nM 10.49 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK2 Ki = 0.032 nM 10.49 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.032 nM 10.49 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 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 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... -
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 JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 1.0 nM 9.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 1.0 nM 9.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.51 nM 8.6 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -

Data from ChEMBL 36 via Core Engine