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Irinotecan

Irinotecan

SCHEMBL1408971

CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

nearest known ligand 0.78

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

TOP1

The experimentally established mechanism targets of Irinotecan. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TOP1 known ✓ P11387 7/20 0.72
▸ GLA P06280 4/20 0.78
▸ GAA P10253 3/20 0.78
▸ CYP3A4 P08684 3/20 0.78
▸ SLC22A2 O15244 2/20 0.78
▸ SLC47A2 Q86VL8 2/20 0.78
▸ SLC47A1 Q96FL8 2/20 0.78
▸ SLC22A1 O15245 1/20 0.78
▸ SLC22A3 O75751 1/20 0.78
▸ MMP1 P03956 1/20 0.78
▸ CHRM4 P08173 1/20 0.78
▸ ADRA2C P18825 1/20 0.78
▸ ACHE P22303 1/20 0.78
▸ KDM4E B2RXH2 5/20 0.77
▸ LMNA P02545 4/20 0.77
▸ SMN1; SMN2 Q16637 4/20 0.77
▸ ALDH1A1 P00352 3/20 0.77
▸ HPGD P15428 3/20 0.77
▸ HSD17B10 Q99714 2/20 0.77
▸ PAX8 Q06710 1/20 0.77

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Irinotecan SCHEMBL478241 0.96 GLA (0.84) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL28244782 0.95 GLA (0.78) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL1846581 0.94 GLA (0.88) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL27819673 0.94 PAX8 (0.87) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL6464849 0.91 GLA (0.75) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL12313065 0.88 GLA (1.00) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL29367581 0.88 GLA (1.00) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL19534323 0.88 GLA (1.00) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL13420262 0.88 GLA (1.00) GLAGAACYP3A4SLC22A2SLC47A2
Irinotecan SCHEMBL4034 0.88 GLA (1.00) GLAGAACYP3A4SLC22A2SLC47A2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011037973-A1 \"CLICK\" NANOPARTICLE CONJUGATES NORTHWESTERN UNIVERSITY (US) 2011-03-31 — — WO disclosed
EP-2294065-A1 INDOLYL- PYRIDONE DERIVATIVES HAVING CHECKPOINT KINASE 1 INHIBITORY ACTIVITY Vernalis (R&D) Ltd. (GB) 2011-03-16 — — EP disclosed
WO-2009093012-A1 INDOLYL- PYRIDONE DERIVATIVES HAVING CHECKPOINT KINASE 1 INHIBITORY ACTIVITY VERNALIS (R & D) LTD (GB) 2009-07-30 — — WO disclosed