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Compound Detail

CHEMBL537929

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C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537929
Phase Preclinical
Structure Type MOL
InChI Key IPKHXIAPPAKHTB-UHFFFAOYSA-N
Parent Compound CHEMBL1189025
Active Moiety CHEMBL1189025
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

723.6
MW (Da)
1.86
ALogP
10
HBA
8
HBD
227.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36BrClN12O5
MW 760.05
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.36

Activity Summary

IC50 4 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 9.19 8.8325 0.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.64 nM 9.19 Cytotoxicity was determined after 48 hr of continuous exposure against L1210 mur... 15115402
L1210 IC50 = 1.8 nM 8.74 In vitro cytotoxicity against L1210 murine leukemia cells after 48 hr of continu... 12031321
L1210 IC50 = 1.85 nM 8.73 In vitro test for cytotoxicity against L1210 murine leukemia cells 15115402
L1210 IC50 = 2.13 nM 8.67 Cytotoxicity was determined after 48 hr of continuous exposure against L1210 mur... 15115402

Literature References

PubMed DOI Target Context # Activities
15115402 10.1021/jm031051k L1210 4
15115402 10.1021/jm031051k DU-145 4
15115402 10.1021/jm031051k Homo sapiens 3
15115402 10.1021/jm031051k A2780 2
15115402 10.1021/jm031051k MRI-H-207 2
15115402 10.1021/jm031051k CAKI-2 2
15115402 10.1021/jm031051k N592 2
15115402 10.1021/jm031051k A549 2
15115402 10.1021/jm031051k HCT-116 2
15115402 10.1021/jm031051k HT-29 2
15115402 10.1021/jm031051k CAPAN-1 2
15115402 10.1021/jm031051k GTL 16 cell line 2
10866398 10.1016/s0960-894x(00)00205-5 Mus musculus 2
10866398 10.1016/s0960-894x(00)00205-5 L1210 1
12031321 10.1016/s0960-894x(02)00177-4 L1210 1

Data from ChEMBL 36 via Core Engine