SCHEMBL5447387

SCHEMBL5447387

COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C(F)F)cc3)c2cc1F

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 4/20 0.63
PTGS2 P35354 4/20 0.63
AKR1C3 P42330 9/20 0.58
AKR1C2 P52895 8/20 0.58
LMNA P02545 2/20 0.53
CYP1A2 P05177 2/20 0.53
CYP2D6 P10635 2/20 0.53
CYP2C9 P11712 2/20 0.53
HIF1A Q16665 2/20 0.53
NPSR1 Q6W5P4 2/20 0.53
TSHR P16473 1/20 0.53
NFKB1 P19838 1/20 0.53
ABCB1 P08183 4/20 0.53
AKR1C4 P17516 2/20 0.53
AKR1C1 Q04828 2/20 0.53
KDM4E B2RXH2 1/20 0.53
MEN1 O00255 1/20 0.53
PTGES O14684 1/20 0.53
ABCC3 O15438 1/20 0.53
ABCC4 O15439 1/20 0.53

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
SCHEMBL3002102 0.90 AKR1C3 (0.72) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5433909 0.90 AKR1C3 (0.68) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5435326 0.89 PTGS1 (0.80) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5452320 0.89 AKR1C3 (0.72) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5448589 0.89 PTGS1 (0.66) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5444320 0.89 LMNA (0.67) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5440977 0.88 AKR1C3 (0.62) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL2005386 0.88 PTGS2 (0.81) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5796909 0.88 PTGS2 (0.81) PTGS1PTGS2AKR1C3AKR1C2LMNA
SCHEMBL5444293 0.88 PTGS2 (0.65) PTGS1PTGS2AKR1C3AKR1C2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070161698-A1 Modulators of CRTH2 Activity MICROBIA, INC. 2007-07-12 US disclosed
US-7205329-B2 Modulators of CRTH2 activity MICROBIA, INC. (US) 2007-04-17 US disclosed
US-20060135591-A1 Modulators of CRTH2 activity IRONWOOD PHARMACEUTICALS, INC. 2006-06-22 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-20060135591-A1 Modulators of CRTH2 activity HRH2, HRH1, MRGPRX2 PTGS1 189/4885PTGS2 110/4885AKR1C3 3064/4885
US-20070161698-A1 Modulators of CRTH2 Activity HRH2, HRH1, MRGPRX2 PTGS1 189/4885PTGS2 110/4885AKR1C3 3064/4885

“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.