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Compound Detail

CHEMBL5752831

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Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)CCN(S(=O)(=O)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5752831
Phase Preclinical
Structure Type MOL
InChI Key LJKOQMVQRHCBML-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
2.77
ALogP
8
HBA
3
HBD
147.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O4S2
MW 514.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

IC50 11 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.26 6.9267 55.0 6
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.26 6.9267 55.0 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.26 6.26 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for pote... -
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for pote... -
Tyrosine-protein kinase JAK3 IC50 = 55.0 nM 7.26 Omnia Assay: JAK3: The Omnia Assay Protocol for potency assessment against JAK3 ... -
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase JAK3 IC50 = 55.0 nM 7.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase BTK IC50 = 550.0 nM 6.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase BTK IC50 = 550.0 nM 6.26 Omnia Assay Protocol for Potency Assessment Against BTK: Briefly, 10× stocks of ... -
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Tyrosine-protein kinase JAK3 IC50 = 550.0 nM 6.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -

Data from ChEMBL 36 via Core Engine