SCHEMBL3604031

SCHEMBL3604031

COC(=O)Cn1cc(C#N)c(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.36
MAPK1 P28482 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36
AR P10275 5/20 0.35
P2RX1 P51575 2/20 0.34
POLB P06746 1/20 0.34
P2RX4 Q99571 1/20 0.34
P2RX7 Q99572 1/20 0.34
GLA P06280 1/20 0.34
SMN1; SMN2 Q16637 2/20 0.33
RAB9A P51151 1/20 0.33
MAPT P10636 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
SLC6A9 P48067 1/20 0.33

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
SCHEMBL3599843 0.89 AR (0.40) GAAARPOLBGLAMAPT
SCHEMBL3606700 0.85 KDM4E (0.36) POLBGLASMN1; SMN2RAB9AMAPT
SCHEMBL3596100 0.85 RXRA (0.43) GAAARPOLBGLAMAPT
SCHEMBL3600090 0.84 AR (0.37) GAAARPOLBGLAMAPT
SCHEMBL3600045 0.84 AR (0.37) GAAARPOLBGLAMAPT
SCHEMBL3597829 0.80 AR (0.35) GAAARPOLBGLAMAPT
SCHEMBL3600834 0.77 GPBAR1 (0.33) ARPOLB
SCHEMBL3597872 0.75 RXRA (0.41)
SCHEMBL3990564 0.74 GAA (0.34) GAAMAPK1RXFP1ARP2RX1
SCHEMBL3609964 0.74 KDM4E (0.42) GAAARPOLBGLASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100087432-A1 PYRROLE DERIVATIVES HAVING CRTH2 RECEPTOR ANTAGONIST ACTIVITY NOVARTIS AG (CH) 2010-04-08 US disclosed
US-20090209552-A1 Organic Compounds NOVARTIS AG 2009-08-20 US disclosed
EP-2032555-A1 PYRROLE DERIVATIVES WITH CRTH2 RECEPTOR MODULATOR ACTIVITY Novartis AG (CH) 2009-03-11 EP disclosed
WO-2007144127-A1 PYRROLE DERIVATIVES WITH CRTH2 RECEPTOR MODULATOR ACTIVITY NOVARTIS AG (CH) 2007-12-21 WO disclosed
EP-1828172-A1 PYRROLE DERIVATIVES HAVING CRTH2 RECEPTOR ANTAGONIST ACTIVITY Novartis AG (CH) 2007-09-05 EP disclosed
WO-2006063763-A1 PYRROLE DERIVATIVES HAVING CRTH2 RECEPTOR ANTAGONIST ACTIVITY NOVARTIS AG (CH) 2006-06-22 WO 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-20090209552-A1 Organic Compounds SLCO1B3, SLCO1B1, SLC10A6 GAA 2691/4885MAPK1 3207/4885RXFP1 562/4885
US-20100087432-A1 PYRROLE DERIVATIVES HAVING CRTH2 RECEPTOR ANTAGONIST ACTIVITY PRLHR, AVPR2, CRHR2 GAA 3936/4885MAPK1 1837/4885RXFP1 50/4885

“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.