SCHEMBL2207014

SCHEMBL2207014

CC(C)(C)c1cc(CN)ccc1C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 3/20 0.41
ALDH1A1 P00352 1/20 0.41
CDC25B P30305 1/20 0.41
CASP6 P55212 1/20 0.41
RCE1 Q9Y256 1/20 0.41
PLG P00747 3/20 0.40
KLK1 P06870 3/20 0.40
KLK6 Q92876 3/20 0.40
KLKB1 P03952 2/20 0.40
EPHX2 P34913 1/20 0.40
GLRA3 O75311 1/20 0.39
GLRB P48167 1/20 0.39
KDM4E B2RXH2 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
RXRB P28702 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
CTSB P07858 1/20 0.38
MMP9 P14780 1/20 0.38
DNMT1 P26358 1/20 0.38
DNMT3B Q9UBC3 1/20 0.38

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
Hydrochloric Acid SCHEMBL5963870 0.85 LMNA (0.43) NR1H4ALDH1A1CDC25BCASP6RCE1
SCHEMBL29338525 0.82 ALDH1A1 (0.46) ALDH1A1CDC25BCASP6RCE1KLKB1
SCHEMBL901518 0.82 NR1H4 (0.41) NR1H4ALDH1A1CDC25BCASP6RCE1
SCHEMBL29601963 0.79 NR1H4 (0.41) NR1H4ALDH1A1CDC25BCASP6RCE1
SCHEMBL6451619 0.79 ALDH1A1 (0.52) ALDH1A1CDC25BCASP6RCE1KLKB1
SCHEMBL16823553 0.78 PPARA (0.41) NR1H4ALDH1A1CASP6EPHX2GLRA3
SCHEMBL1146167 0.78 NR1H4 (0.50) NR1H4ALDH1A1CDC25BCASP6RCE1
Hydrochloric Acid SCHEMBL479729 0.76 NR1H4 (0.49) NR1H4ALDH1A1CDC25BCASP6RCE1
SCHEMBL20267768 0.76 GABRP (0.46) ALDH1A1CDC25BCASP6RCE1KLKB1
SCHEMBL1018101 0.76 SLC7A5 (0.40) NR1H4ALDH1A1CDC25BCASP6RCE1

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-20110230468-A1 FUSED HETEROCYCLIC COMPOUNDS AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY 2011-09-22 US disclosed
US-7981881-B2 Fused heterocyclic compounds and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2011-07-19 US disclosed
US-7384937-B2 Fused heterocyclic compounds and use thereof BRISTOL-MYERS SQUIBB CO. (US) 2008-06-10 US disclosed
US-20040142945-A1 Fused heterocyclic compounds and use thereof BRISTOL-MYERS SQUIBB COMPANY 2004-07-22 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-20110230468-A1 FUSED HETEROCYCLIC COMPOUNDS AND USES THEREOF MCL1, FPR1, LTC4S NR1H4 695/4885ALDH1A1 522/4885CDC25B 1154/4885
US-20040142945-A1 Fused heterocyclic compounds and use thereof MCL1, NFATC1, BCR NR1H4 536/4885ALDH1A1 353/4885CDC25B 999/4885

“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.