SCHEMBL2802729

SCHEMBL2802729

COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@](N)(OC(=O)C(F)(F)F)c2ccccc2)CC4)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.38
MAPT P10636 3/20 0.38
LMNA P02545 2/20 0.38
NPSR1 Q6W5P4 2/20 0.38
HPGD P15428 1/20 0.38
ALOX15 P16050 1/20 0.38
HSD17B10 Q99714 1/20 0.38
ADORA1 P30542 3/20 0.38
PDE1B Q01064 2/20 0.37
ESR1 P03372 1/20 0.36
ESR2 Q92731 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
GRIN1 Q05586 1/20 0.36
GRIN2B Q13224 1/20 0.36
KCNK3 O14649 1/20 0.36
PKM P14618 2/20 0.35
ENPP2 Q13822 1/20 0.35
ABL1 P00519 2/20 0.35
BCR P11274 2/20 0.35
KDM4E B2RXH2 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
Trifluoroacetic Acid SCHEMBL2486009 0.81 ADORA1 (0.41) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2489970 0.80 KMT2A (0.48) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2488863 0.80 ALDH1A1 (0.43) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2488918 0.79 MAPT (0.51) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2802902 0.79 ADORA1 (0.44) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2806919 0.79 ADORA1 (0.40) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2488683 0.79 FAAH (0.52) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2489943 0.78 ADORA1 (0.46) ALDH1A1MAPTLMNANPSR1HPGD
SCHEMBL2486745 0.77 ALDH1A1 (0.42) ALDH1A1MAPTLMNANPSR1HPGD
Trifluoroacetic Acid SCHEMBL2487824 0.77 ADORA1 (0.40) ALDH1A1MAPTLMNANPSR1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 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 (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-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS NQO1, IDH3B, IDH1 ALDH1A1 460/4885MAPT 3332/4885LMNA 1591/4885

“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.