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Compound Detail

CHEMBL160303

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CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160303
Phase Preclinical
Structure Type MOL
InChI Key PYTBGGBGRRJDNT-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

555.7
MW (Da)
5.35
ALogP
10
HBA
2
HBD
114.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N7O2S2
MW 555.69
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -1.93

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)
CHEMBL2111431
 IC50 7.92 7.485 12.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.55 7.2733 28.0 3
Epidermal growth factor receptor
CHEMBL203
 IC50 7.15 7.055 71.0 2
HFF
CHEMBL614071
 IC50 4.92 4.92 12000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2489.0 - Mus musculus
AUC 274.0 - Mus musculus
F 11.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) IC50 = 12.0 nM 7.92 Inhibition of EGFR and ErbB-2 average ratio 12639547
Receptor tyrosine-protein kinase erbB-2 IC50 = 28.0 nM 7.55 Inhibition of ErbB-2 12639547
Receptor tyrosine-protein kinase erbB-2 IC50 = 60.0 nM 7.22 Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation 12639547
Epidermal growth factor receptor IC50 = 71.0 nM 7.15 Inhibition of EGFR 12639547
Receptor tyrosine-protein kinase erbB-2 IC50 = 90.0 nM 7.05 Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation 12639547
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) IC50 = 89.0 nM 7.05 Inhibition of EGFR and erbB2 overexpressing tumor cell proliferation 12639547
Epidermal growth factor receptor IC50 = 110.0 nM 6.96 Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation 12639547
HFF IC50 = 12000.0 nM 4.92 Inhibition of normal HFF (Human foreskin fibroblast) cell proliferation 12639547
HFF IC50 = 12000.0 nM 4.92 Average inhibition of normal HFF cell (Human foreskin fibroblast) proliferation 12639547

Literature References

PubMed DOI Target Context # Activities
12639547 10.1016/s0960-894x(02)01047-8 Receptor tyrosine-protein kinase erbB-2 3
12639547 10.1016/s0960-894x(02)01047-8 Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 3
12639547 10.1016/s0960-894x(02)01047-8 Mus musculus 3
12639547 10.1016/s0960-894x(02)01047-8 Epidermal growth factor receptor 2
12639547 10.1016/s0960-894x(02)01047-8 HFF 2
12639547 10.1016/s0960-894x(02)01047-8 HN5 1
12639547 10.1016/s0960-894x(02)01047-8 BT-474 1

Data from ChEMBL 36 via Core Engine