SCHEMBL12662545

SCHEMBL12662545

Cc1cnc(NC(=O)c2cccc3[nH]c(-c4ccc(OC[C@@H](O)CO)cc4C(F)(F)F)nc23)s1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 2/20 0.40
▸ ALDH1A1 P00352 4/20 0.38
▸ PTGES O14684 5/20 0.36
▸ AURKA O14965 1/20 0.36
▸ CDK1 P06493 1/20 0.36
▸ CCNB1 P14635 1/20 0.36
▸ CCNE1 P24864 1/20 0.36
▸ CDK2 P24941 1/20 0.36
▸ CDK3 Q00526 1/20 0.36
▸ PDE3B Q13370 1/20 0.35
▸ PDE3A Q14432 1/20 0.35
▸ P2RY12 Q9H244 1/20 0.35
▸ LIMK1 P53667 1/20 0.35
▸ LIMK2 P53671 1/20 0.35
▸ RAB9A P51151 2/20 0.35
▸ NPC1 O15118 1/20 0.35
▸ MITF O75030 1/20 0.35
▸ LMNA P02545 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ KDR P35968 1/20 0.35

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
SCHEMBL12662544 1.00 PARP1 (0.40) PARP1ALDH1A1PTGESAURKACDK1
SCHEMBL12662564 0.91 LIMK1 (0.37) ALDH1A1PTGESAURKACDK1CCNB1
SCHEMBL12662567 0.91 LIMK1 (0.37) ALDH1A1PTGESAURKACDK1CCNB1
SCHEMBL12662317 0.89 ALDH1A1 (0.40) ALDH1A1PTGESPDE3BPDE3AP2RY12
SCHEMBL12662222 0.89 ALDH1A1 (0.40) ALDH1A1PTGESPDE3BPDE3AP2RY12
SCHEMBL13551122 0.89 PARP1 (0.41) PARP1ALDH1A1PTGES
SCHEMBL12662543 0.87 SCN9A (0.44) PARP1ALDH1A1RAB9ANPC1SMN1; SMN2
SCHEMBL12662548 0.87 SCN9A (0.44) PARP1ALDH1A1RAB9ANPC1SMN1; SMN2
SCHEMBL12661872 0.84 PARP1 (0.46) PARP1ALDH1A1PTGESRAB9ANPC1
SCHEMBL12673201 0.84 PARP1 (0.46) PARP1ALDH1A1PTGESRAB9ANPC1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2315763-B1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2016-06-01 — — EP disclosed
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2015-02-26 — — US disclosed
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC (US) 2015-02-26 — — US disclosed
US-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-05-26 — — US disclosed
US-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2011-05-26 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110124637-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 PARP1 287/4885ALDH1A1 639/4885PTGES 1022/4885
US-20150057272-A1 BENZIMIDAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT3, SIRT1, SIRT2 PARP1 331/4885ALDH1A1 1031/4885PTGES 1594/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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