Compound Detail
CHEMBL257839
KUROMANIN Enter ChEMBL ID:
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OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL257839 |
| Name | KUROMANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKWHWFONKJEUEF-GQUPQBGVSA-O |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
0.38
ALogP
10
HBA
8
HBD
191.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL4660 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.2 | 5.145 | 6300.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated ... | 29609120 |
| Unchecked | IC50 | = | 6300.0 | nM | 5.2 | Selectivity ratio of IC50 for human recombinant CD38 to IC50 for Schistosoma man... | 20951593 |
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuou... | 21641214 |
| Unchecked | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of Schistosoma mansoni recombinant NAD+ glycohydrolase expressed in P... | 20951593 |
| HT-29 | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human HT-29 cells after 72 hrs | 16933884 |
| NON-PROTEIN TARGET | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human HCT 116 cells after 72 hrs | 16933884 |
| SW480 | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human SW480 cells after 72 hrs | 16933884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21510696 | 10.1021/np100948a | Plasma | 13 |
| 21510696 | 10.1021/np100948a | Kidney | 12 |
| 21510696 | 10.1021/np100948a | Liver | 12 |
| 21510696 | 10.1021/np100948a | ADMET | 8 |
| 21510696 | 10.1021/np100948a | Nucleic Acid | 4 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 20951593 | 10.1016/j.bmc.2010.09.041 | Unchecked | 2 |
| 16933884 | 10.1021/np0600999 | Unchecked | 2 |
| 20951593 | 10.1016/j.bmc.2010.09.041 | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | 1 |
| 16933884 | 10.1021/np0600999 | SW480 | 1 |
| 16933884 | 10.1021/np0600999 | NON-PROTEIN TARGET | 1 |
| 16933884 | 10.1021/np0600999 | HT-29 | 1 |
| 21641214 | 10.1016/j.bmcl.2011.05.022 | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | 1 |
| 29609120 | 10.1016/j.ejmech.2018.03.041 | Dipeptidyl peptidase 4 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 18042380 | 10.1016/j.bmcl.2007.11.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine