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Compound Detail

CHEMBL16498

SJG-136
🧪 Phase II
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🧪 Phase II
C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16498
Name SJG-136
Phase Phase II
Structure Type MOL
InChI Key RWZVMMQNDHPRQD-SFTDATJTSA-N

Known Names

BN-2629 NSC-694501 SG-2000 Sjg 136 Sjg-136 SP-2001 UP-2001
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
7
Known Names
3
Indications
1
Mechanisms

Molecular Properties

556.6
MW (Da)
4.52
ALogP
8
HBA
0
HBD
102.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C31H32N4O6
MW 556.62
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.36

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
DNA cross-linking agent CROSS-LINKING AGENT DNA ✓ ✓

Indications

Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Myeloid, Acute Neoplasms

Activity Summary

IC50 9 meas. best 10.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 10.65 10.635 0.0 4
CH1
CHEMBL614455
 IC50 9.92 9.57 0.1 2
SK-OV-3
CHEMBL614925
 IC50 8.04 8.04 9.1 1
K562
CHEMBL385
 IC50 7.37 7.37 42.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.0225 nM 10.65 Dose of required to inhibit growth of human ovarian carcinoma (A2780) cell line ... 11597416
A2780 IC50 = 0.0225 nM 10.65 Inhibition of cell growth in human ovarian carcinoma cell line (A2780) using the... 11262084
A2780 IC50 = 0.024 nM 10.62 Dose of required to inhibit growth of cisplatin resistant human ovarian carcinom... 11597416
A2780 IC50 = 0.024 nM 10.62 Growth inhibition in human ovarian carcinoma cell line (A2780cisR,cisplatin-resi... 11262084
CH1 IC50 = 0.12 nM 9.92 Inhibition of cell growth in human ovarian carcinoma cell line (CH1) was determi... 11262084
CH1 IC50 = 0.6 nM 9.22 Inhibition of cell growth in human ovarian carcinoma cell line (CH1-cis-R,cispla... 11262084
SK-OV-3 IC50 = 9.1 nM 8.04 Inhibition of cell growth in human ovarian carcinoma cell line(SKOV-3) using the... 11262084
K562 IC50 = 43.0 nM 7.37 Inhibitory concentration against human K562 leukemia cells following incubation ... 14971896
K562 IC50 = 42.5 nM 7.37 Inhibition of cell growth by 50% in human leukemia cell line (K562) was determin... 11262084

Literature References

PubMed DOI Target Context # Activities
14971896 10.1021/jm030897l Nucleic Acid 4
16942018 10.1021/jm051199z Panel NCI-60 (60 carcinoma cell lines) 3
18272367 10.1016/j.bmcl.2008.01.096 NON-PROTEIN TARGET 3
14971896 10.1021/jm030897l K562 2
11262084 10.1021/jm001064n A2780 2
11262084 10.1021/jm001064n Unchecked 2
11262084 10.1021/jm001064n CH1 2
11597416 10.1016/s0960-894x(01)00560-1 A2780 2
15482951 10.1016/j.bmcl.2004.08.050 Bos taurus 2
11262084 10.1021/jm001064n Nucleic Acid 1
19811912 10.1016/j.bmcl.2009.09.012 K562 1
19168361 10.1016/j.bmc.2008.12.068 DNA 1
18272367 10.1016/j.bmcl.2008.01.096 Unchecked 1
18272367 10.1016/j.bmcl.2008.01.096 K562 1
16919946 10.1016/j.bmcl.2006.08.005 Unchecked 1
16942018 10.1021/jm051199z K562 1
11262084 10.1021/jm001064n K562 1
11262084 10.1021/jm001064n SK-OV-3 1
14971896 10.1021/jm030897l Unchecked 1
11597416 10.1016/s0960-894x(01)00560-1 Unchecked 1

Data from ChEMBL 36 via Core Engine