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Compound Detail

CHEMBL5963013

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CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(C(C)C)[C@H](C(=O)N3CC[C@H](N(C)C)C3)C4)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5963013
Phase Preclinical
Structure Type MOL
InChI Key DWSHMTRKCGSRHM-KMRXNPHXSA-N
4
Targets
8
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)
0.34
QED
1
Ro5 Violations
6
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 -0.78

Activity Summary

Ki 7 meas. best 10.4
IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.4 10.4 0.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.2 10.2 0.1 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 10.0 10.0 0.1 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.0 9.0 1.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.04 nM 10.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.04 nM 10.4 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.063 nM 10.2 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.063 nM 10.2 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.1 nM 10.0 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
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 = 2.0 nM 8.7 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -

Data from ChEMBL 36 via Core Engine