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Compound Detail

CHEMBL11252

STALLIMYCIN
🧪 Phase II
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🧪 Phase II
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11252
Name STALLIMYCIN
Phase Phase II
Structure Type MOL
InChI Key UPBAOYRENQEPJO-UHFFFAOYSA-N

Known Names

Distamycin a Estalimicina NSC-82150 Stallimycin Stallimycine
12
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names

Molecular Properties

481.5
MW (Da)
0.83
ALogP
8
HBA
6
HBD
181.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -mycin
USAN Year 1976

Extended Properties

Molecular Formula C22H27N9O4
MW 481.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.38

Activity Summary

IC50 17 meas. best 9.38
Kd 5 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 9.38 7.7667 0.4 3
Estrogen receptor
CHEMBL2093866
 IC50 7.7 7.7 20.0 1
GTPase HRas
CHEMBL2167
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 Kd 6.7 5.876 200.0 5
DNA topoisomerase 1
CHEMBL1781
 IC50 5.57 5.57 2700.0 1
K562
CHEMBL385
 IC50 5.3 5.11 5000.0 2
KB
CHEMBL398
 IC50 5.08 5.08 8400.0 1
Jurkat
CHEMBL397
 IC50 4.7 4.7 20000.0 1
Human papillomavirus type 16
CHEMBL613205
 IC50 4.48 4.48 33000.0 1
Nucleic Acid
CHEMBL345
 IC50 4.3 4.3 50000.0 1
HT-29
CHEMBL384
 IC50 4.26 4.26 54700.0 1
MOLT-4
CHEMBL614177
 IC50 4.19 4.19 64600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.42 nM 9.38 Inhibition of growth in L1210 leukemia cells resistant to doxorubicin(DX). 10893305
L1210 IC50 = 1.2 nM 8.92 Inhibition of growth in L1210 leukemia cells resistant to Tallimustine. 10893305
Estrogen receptor IC50 = 20.0 nM 7.7 Tested for 50% inhibition of generation of Human estrogen receptor polymerase ch... 10893305
GTPase HRas IC50 = 200.0 nM 6.7 Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reactio... 10893305
Unchecked Kd = 200.0 nM 6.7 Binding affinity to OG.A-20 DNA duplex by CD titration 17950611
Unchecked Kd = 370.0 nM 6.43 Binding affinity to T.A-20 DNA duplex by CD titration 17950611
Unchecked Kd = 2000.0 nM 5.7 Binding affinity to AP.A-20 DNA duplex by CD titration 17950611
DNA topoisomerase 1 IC50 = 2700.0 nM 5.57 Inhibit supercoil relaxation property of topoisomerase I. 9003520
Unchecked Kd = 3700.0 nM 5.43 Binding affinity to G.A-20 DNA duplex by CD titration 17950611
K562 IC50 = 5000.0 nM 5.3 In vitro effect on human leukemia K562 cell proliferation 9873668
Unchecked Kd = 7600.0 nM 5.12 Binding affinity to MG.C-20 DNA duplex by CD titration 17950611
KB IC50 = 8400.0 nM 5.08 Inhibitory concentration that reduced the viability of KB cell population by 50%... 9003520
L1210 IC50 = 10069.0 nM 5.0 In vitro antitumor activity evaluated against L1210 murine leukemia cell line 10893305
K562 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human K562 cells 17081759
Jurkat IC50 = 20000.0 nM 4.7 Antiproliferative activity against human Jurkat cells 17081759
Human papillomavirus type 16 IC50 = 33000.0 nM 4.48 Antiviral activity against HPV16 assessed as inhibition of viral replication 23665141
Nucleic Acid IC50 = 50000.0 nM 4.3 Inhibition of human estrogen receptor(ER) polymerase-chain reaction product 9873668
HT-29 IC50 = 54700.0 nM 4.26 Inhibitory concentration that reduced the viability of HT 29 cell population by ... 9003520
MOLT-4 IC50 = 64600.0 nM 4.19 Antiproliferative activity against human Molt/4 cells 17081759

Literature References

PubMed DOI Target Context # Activities
20188576 10.1016/j.bmc.2010.02.005 Staphylococcus aureus 25
10893305 10.1021/jm9911229 L1210 7
25921267 10.1016/j.bmc.2015.04.001 Unchecked 6
17950611 10.1016/j.bmc.2007.10.002 Unchecked 5
1738139 10.1021/jm00081a003 Nucleic Acid 4
8164263 10.1021/jm00034a019 Nucleic Acid 4
19427785 10.1016/j.bmcl.2009.04.042 Nucleic Acid 4
- 10.1016/S0960-894X(01)80515-1 L1210 4
- 10.1016/S0960-894X(01)80851-9 Nucleic Acid 4
423193 10.1021/jm00188a005 Unchecked 3
2590277 10.1021/jm00124a008 L1210 3
2590277 10.1021/jm00124a008 L1210/LPAM 3
2540332 10.1021/jm00125a024 Nucleic Acid 3
9371240 10.1021/jm970114u Calf thymus DNA 3
15177454 10.1016/j.bmcl.2004.04.055 Unchecked 3
10966744 10.1021/jm990620e No relevant target 3
11755363 10.1016/s0960-894x(01)00719-3 Nucleic Acid 2
9371240 10.1021/jm970114u Nucleic Acid 2
23057850 10.1021/jm301019w BJ 2
8464041 10.1021/jm00059a011 Nucleic Acid 2

Data from ChEMBL 36 via Core Engine