SCHEMBL2178672

SCHEMBL2178672

C[C@H](CCCCC(=O)O)Oc1ncnc2oc(-c3ccccc3)c(Br)c12

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
EGFR P00533 10/20 0.44
CHEK1 O14757 3/20 0.40
AURKA O14965 4/20 0.39
RXRA P19793 2/20 0.36
RXRB P28702 2/20 0.36
NR4A2 P43354 2/20 0.36
FABP3 P05413 1/20 0.36
FABP4 P15090 1/20 0.36
RXRG P48443 1/20 0.35
TNK2 Q07912 1/20 0.34
MAP2K1 Q02750 1/20 0.34

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
SCHEMBL2180434 0.89 CHEK1 (0.50) EGFRCHEK1AURKATNK2MAP2K1
SCHEMBL2182306 0.89 EGFR (0.40) EGFRCHEK1AURKA
SCHEMBL12409604 0.89 EGFR (0.40) EGFRCHEK1AURKA
SCHEMBL3072266 0.87 CHEK1 (0.39) EGFRCHEK1AURKARXRARXRB
SCHEMBL3072332 0.86 AURKA (0.39) EGFRCHEK1AURKARXRARXRB
SCHEMBL2182310 0.85 EGFR (0.41) EGFRCHEK1AURKATNK2MAP2K1
SCHEMBL6750708 0.83 KDM4E (0.54) EGFRCHEK1AURKATNK2
SCHEMBL6750702 0.83 KDM4E (0.54) EGFRCHEK1AURKATNK2
SCHEMBL4531353 0.83 AURKA (0.45) EGFRCHEK1AURKATNK2
SCHEMBL4530234 0.83 KDM4E (0.54) EGFRCHEK1AURKATNK2

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-20110166163-A1 SUBSTITUTED FUROPYRIMIDINES AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-07-07 US disclosed
US-20100267749-A1 TRISUBSTITUTED FUROPYRIMIDINES AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-10-21 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-20100267749-A1 TRISUBSTITUTED FUROPYRIMIDINES AND USE THEREOF DPYD, TPMT, TYMS EGFR 3016/4885CHEK1 915/4885AURKA 2963/4885
US-20110166163-A1 SUBSTITUTED FUROPYRIMIDINES AND USE THEREOF DPYD, TPMT, TYMP EGFR 4267/4885CHEK1 800/4885AURKA 2987/4885

“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.