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Compound Detail

CHEMBL1256686

CALCIMYCIN
🧪 Phase II
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🧪 Phase II
CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256686
Name CALCIMYCIN
Phase Phase II
Structure Type MOL
InChI Key HIYAVKIYRIFSCZ-CYEMHPAKSA-N

Known Names

A-23187 ANTIBIOTIC A-23187 Calcimycin
6
Targets
28
Activities
2
Assay Types
0
PK Parameters
13
Publications
3
Known Names
2
Indications

Molecular Properties

523.6
MW (Da)
5.53
ALogP
7
HBA
3
HBD
126.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem calci-; -mycin

Extended Properties

Molecular Formula C29H37N3O6
MW 523.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.77

Indications

Infertility Infertility, Male

Activity Summary

IC50 24 meas. best 9.0
EC50 4 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.0 7.4336 1.0 14
Streptococcus
CHEMBL612313
 EC50 6.89 6.89 128.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 EC50 6.76 6.62 172.0 3
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.98 5.5733 1040.0 6
Unchecked
CHEMBL612545
 IC50 5.96 5.755 1100.0 2
X-box-binding protein 1
CHEMBL1741176
 IC50 5.85 5.85 1410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1.05 nM 8.98 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.32 nM 8.88 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.32 nM 8.88 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.32 nM 8.88 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.41 nM 8.85 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Streptococcus EC50 = 128.0 nM 6.89 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
DNA damage-inducible transcript 3 protein IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked EC50 = 172.0 nM 6.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 267.0 nM 6.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 293.0 nM 6.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Mycolicibacterium smegmatis IC50 = 1040.0 nM 5.98 Antimycobacterial activity against Mycobacterium smegmatis grown in Luria-Bertan... 19786608
Mycolicibacterium smegmatis IC50 = 1040.0 nM 5.98 Antimycobacterial activity against Mycobacterium smegmatis grown in Luria-Bertan... 19786608
Unchecked IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 14
19786608 10.1128/aac.00803-09 Mycolicibacterium smegmatis 12
- 10.1584/jpestics.G08-29 Ryanodien receptor 2
28128950 10.1021/acs.jnatprod.6b00996 HeLa 2
17417631 10.1038/nchembio873 Unchecked 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23707646 10.1016/j.bmc.2013.05.003 Calcium-activated potassium channel subunit alpha-1 1
37931521 10.1016/j.bmc.2023.117508 Unchecked 1
37931521 10.1016/j.bmc.2023.117508 J774.A1 1
37931521 10.1016/j.bmc.2023.117508 Adenylate cyclase type 1 1
37931521 10.1016/j.bmc.2023.117508 Adenylate cyclase type 2 1
37931521 10.1016/j.bmc.2023.117508 Adenylate cyclase type 5 1

Data from ChEMBL 36 via Core Engine