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Compound Detail

CHEMBL1092399

TAMBJAMINE K
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COC1=CC(c2ccc[nH]2)=N/C1=C\NCCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092399
Name TAMBJAMINE K
Phase Preclinical
Structure Type MOL
InChI Key OTWGLVDGDXPWNV-UVTDQMKNSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.82
ALogP
3
HBA
2
HBD
49.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H21N3O
MW 259.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.11

Activity Summary

IC50 12 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 8.48 8.47 3.3 2
H9c2
CHEMBL614576
 IC50 5.57 5.57 2700.0 2
HCT-116
CHEMBL394
 IC50 4.86 4.86 13700.0 1
C6
CHEMBL614657
 IC50 4.85 4.85 14000.0 2
HeLa
CHEMBL399
 IC50 4.84 4.84 14600.0 2
MDA-MB-231
CHEMBL400
 IC50 4.82 4.82 15300.0 1
3T3-L1
CHEMBL614510
 IC50 4.72 4.72 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 3.3 nM 8.48 Antiproliferative activity against human Caco-2 cells 20655217
Caco-2 IC50 = 3.5 nM 8.46 Cytotoxicity against human Caco-2 cells after 48 hrs by MTT assay 20227875
H9c2 IC50 = 2700.0 nM 5.57 Cytotoxicity against rat H9c2 cells after 48 hrs by MTT assay 20227875
H9c2 IC50 = 2700.0 nM 5.57 Antiproliferative activity against rat H9c2 cells 20655217
HCT-116 IC50 = 13700.0 nM 4.86 Antiproliferative activity against human HCT116 cells after 48 hrs by WST-1 assa... 20655217
C6 IC50 = 14000.0 nM 4.85 Cytotoxicity against rat C6 cells after 48 hrs by MTT assay 20227875
C6 IC50 = 14000.0 nM 4.85 Antiproliferative activity against rat C6 cells 20655217
HeLa IC50 = 14600.0 nM 4.84 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 20227875
HeLa IC50 = 14600.0 nM 4.84 Antiproliferative activity against human HeLa cells 20655217
MDA-MB-231 IC50 = 15300.0 nM 4.82 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by WST-1 ... 20655217
3T3-L1 IC50 = 19000.0 nM 4.72 Cytotoxicity against mouse 3T3L1 cells after 48 hrs by MTT assay 20227875
3T3-L1 IC50 = 19000.0 nM 4.72 Antiproliferative activity against mouse 3T3L1 cells 20655217

Literature References

PubMed DOI Target Context # Activities
20227875 10.1016/j.bmcl.2010.02.020 Caco-2 1
20227875 10.1016/j.bmcl.2010.02.020 HeLa 1
20227875 10.1016/j.bmcl.2010.02.020 C6 1
20227875 10.1016/j.bmcl.2010.02.020 H9c2 1
20227875 10.1016/j.bmcl.2010.02.020 3T3-L1 1
20655217 10.1016/j.bmcl.2010.06.154 HCT-116 1
20655217 10.1016/j.bmcl.2010.06.154 MDA-MB-231 1
20655217 10.1016/j.bmcl.2010.06.154 HeLa 1
20655217 10.1016/j.bmcl.2010.06.154 Caco-2 1
20655217 10.1016/j.bmcl.2010.06.154 H9c2 1
20655217 10.1016/j.bmcl.2010.06.154 3T3-L1 1
20655217 10.1016/j.bmcl.2010.06.154 C6 1

Data from ChEMBL 36 via Core Engine