SCHEMBL3568945

SCHEMBL3568945

O=Cc1cncn1C(C(=O)O)c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.46
TDP1 Q9NUW8 2/20 0.46
MAPK1 P28482 2/20 0.41
LMNA P02545 4/20 0.41
GAA P10253 1/20 0.40
GABRA1 P14867 5/20 0.39
GABRB2 P47870 4/20 0.39
CYP1A2 P05177 2/20 0.39
CYP3A4 P08684 2/20 0.39
CYP11B1 P15538 2/20 0.39
CYP11B2 P19099 2/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
ABCB11 O95342 1/20 0.39
GABRA2 P47869 1/20 0.39
CYP2D6 P10635 1/20 0.39
GPBAR1 Q8TDU6 1/20 0.36
KDM4E B2RXH2 2/20 0.35
ALOX15 P16050 1/20 0.35
TSHR P16473 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
SCHEMBL13160968 0.85 MAPK1 (0.48) ALDH1A1TDP1MAPK1LMNAGABRA1
SCHEMBL6650195 0.84 ALDH1A1 (0.43) ALDH1A1TDP1MAPK1LMNAGAA
SCHEMBL24966825 0.78 ALDH1A1 (0.59) ALDH1A1TDP1MAPK1LMNAGABRA1
SCHEMBL29950587 0.76 LMNA (0.44) ALDH1A1TDP1MAPK1LMNAGAA
SCHEMBL6805605 0.75 ALDH1A1 (0.44) ALDH1A1TDP1MAPK1LMNAGAA
SCHEMBL6804116 0.74 ALDH1A1 (0.43) ALDH1A1TDP1MAPK1LMNAGAA
SCHEMBL8142464 0.74 CYP19A1 (0.48) ALDH1A1TDP1CYP3A4CYP2C19CYP2D6
Hydrochloric Acid SCHEMBL6805332 0.74 ALDH1A1 (0.43) ALDH1A1TDP1MAPK1LMNAGAA
SCHEMBL6650197 0.74 ALDH1A1 (0.50) ALDH1A1TDP1MAPK1LMNAGAA
SCHEMBL3735694 0.71 POLB (0.35) ALDH1A1TDP1MAPK1LMNAGABRA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7732603-B2 Organic compounds as agents for the treatment of aldosterone mediated conditions NOVARTIS AG (CH) 2010-06-08 US disclosed
EP-1537114-B8 ORGANIC COMPOUNDS AS AGENTS FOR THE TREATMENT OF ALDOSTERONE MEDIATED CONDITIONS NOVARTIS AG (CH) 2007-10-03 EP disclosed
EP-1537114-B1 ORGANIC COMPOUNDS AS AGENTS FOR THE TREATMENT OF ALDOSTERONE MEDIATED CONDITIONS NOVARTIS AG (CH) 2006-08-09 EP disclosed
US-20060166973-A1 Organic compounds as agents for the treatment of aldosterone mediated conditions NOVARTIS AG (CH) 2006-07-27 US disclosed
EP-1537114-A1 ORGANIC COMPOUNDS AS AGENTS FOR THE TREATMENT OF ALDOSTERONE MEDIATED CONDITIONS Novartis AG (CH) 2005-06-08 EP disclosed
WO-2004014914-A1 ORGANIC COMPOUNDS AS AGENTS FOR THE TREATMENT OF ALDOSTERONE MEDIATED CONDITIONS NOVARTIS AG (CH) 2004-02-19 WO 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 (1 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-20060166973-A1 Organic compounds as agents for the treatment of aldosterone mediated conditions CYP11B1, CYP27A1, CYP17A1 ALDH1A1 178/4885TDP1 2831/4885MAPK1 619/4885

“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.