SCHEMBL3016189

SCHEMBL3016189

Cc1ccc(C(C(=O)O)(C(=O)O)C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.35
ALDH1A1 P00352 3/20 0.35
TSHR P16473 6/20 0.35
HTT P42858 3/20 0.33
LMNA P02545 2/20 0.33
HPGD P15428 2/20 0.33
NPC1 O15118 1/20 0.33
MAPT P10636 1/20 0.33
MAPK1 P28482 1/20 0.33
RAB9A P51151 1/20 0.33
ATM Q13315 1/20 0.33
SMN1; SMN2 Q16637 2/20 0.32
CES2 O00748 1/20 0.32
CES1 P23141 1/20 0.32
L3MBTL1 Q9Y468 2/20 0.32
MEN1 O00255 1/20 0.31
GALR3 O60755 1/20 0.31
KMT2A Q03164 1/20 0.31
POLB P06746 2/20 0.31

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
SCHEMBL3005779 0.76 KDM4E (0.35)
SCHEMBL28009721 0.73 MCL1 (0.44) TDP1ALDH1A1TSHRHTTLMNA
SCHEMBL2437573 0.73 AR (0.35) TDP1ALDH1A1TSHRHTTLMNA
SCHEMBL23039308 0.73 ALDH1A1 (0.43) TDP1ALDH1A1TSHRHTTHPGD
SCHEMBL4996473 0.70 SMN1; SMN2 (0.33) TDP1ALDH1A1TSHRHTTHPGD
SCHEMBL14199985 0.67 HTT (0.49) TDP1ALDH1A1TSHRHTTLMNA
SCHEMBL17672643 0.67 RXRB (0.44) TDP1ALDH1A1TSHRHTTLMNA
SCHEMBL17672642 0.67 RXRB (0.44) TDP1ALDH1A1TSHRHTTLMNA
SCHEMBL3048135 0.67 MEN1 (0.35) TDP1ALDH1A1TSHRHTTSMN1; SMN2
SCHEMBL3536339 0.66 TSHR (0.45) TDP1ALDH1A1TSHRLMNANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8426443-B2 Compounds which have activity at M1 receptor and their uses in medicine GLAXO GROUP LIMITED (GB) 2013-04-23 US disclosed
US-20120316196-A1 Compounds Which Have Activity at M1 Receptor and Their Uses in Medicine GLAXO GROUP LIMITED (GB) 2012-12-13 US disclosed
US-8278328-B2 Compounds which have activity at M1 receptor and their uses in medicine GLAXO GROUP LIMITED (GB) 2012-10-02 US disclosed
US-20100204272-A1 Compounds which have activity at M1 receptor and their uses in medicine Glaxo Group Limited a corporation 2010-08-12 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-20100204272-A1 Compounds which have activity at M1 receptor and their uses in medicine CHRM1, CHRM2, CHRM5 TDP1 2927/4885ALDH1A1 1041/4885TSHR 263/4885
US-20120316196-A1 Compounds Which Have Activity at M1 Receptor and Their Uses in Medicine CHRM1, CHRM2, CHRM5 TDP1 2927/4885ALDH1A1 1041/4885TSHR 263/4885

“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.