SCHEMBL11923218

SCHEMBL11923218

O=C(c1cnc(N2CCSCC2)nc1-c1ccccc1F)N(Cc1ccccc1)C1CCC1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 1/20 0.42
▸ AGER Q15109 3/20 0.42
▸ MTNR1A P48039 1/20 0.42
▸ PTPN11 Q06124 1/20 0.41
▸ ACKR3 P25106 1/20 0.39
▸ TRPA1 O75762 1/20 0.39
▸ CHRM2 P08172 1/20 0.38
▸ CHRM3 P20309 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ ALDH1A1 P00352 2/20 0.36
▸ ACHE P22303 2/20 0.36
▸ OPRM1 P35372 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
SCHEMBL11923268 0.99 AGER (0.43) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL8266015 0.98 AGER (0.45) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL11923238 0.97 TACR1 (0.43) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL11923193 0.92 ALDH1A1 (0.43) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL11923255 0.91 AGER (0.48) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL13199065 0.90 AGER (0.44) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL8267728 0.90 TACR1 (0.47) TACR1PTPN11ACKR3TRPA1ALDH1A1
SCHEMBL8267738 0.90 TACR1 (0.53) TACR1AGERMTNR1ATRPA1TSHR
SCHEMBL2957909 0.90 ALDH1A1 (0.43) TACR1AGERMTNR1APTPN11ACKR3
SCHEMBL8266035 0.89 TACR1 (0.53) TACR1AGERMTNR1AACKR3TRPA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8546414-B2 Ion channel modulators and methods of use VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-10-01 — — US disclosed
US-8546414-B2 Ion channel modulators and methods of use VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-10-01 — — US disclosed
US-20120270318-A1 ION CHANNEL MODULATORS AND METHODS OF USE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-25 — — US disclosed
US-20120270318-A1 ION CHANNEL MODULATORS AND METHODS OF USE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-25 — — US disclosed
US-8236815-B2 Ion channel modulators and methods of uses VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-07 — — US disclosed
US-8236815-B2 Ion channel modulators and methods of uses VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-07 — — US disclosed
US-7767680-B2 Ion channel modulators and methods of use VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-03 — — US disclosed
US-7767680-B2 Ion channel modulators and methods of use VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-03 — — US disclosed
US-20100184753-A1 Ion Channel Modulators and Methods of Uses VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 — — US disclosed
US-20100184753-A1 Ion Channel Modulators and Methods of Uses VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 — — 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 (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-20100184753-A1 Ion Channel Modulators and Methods of Uses CACNA1G, CACNA1C, CACNA1B TACR1 855/4885AGER 4466/4885MTNR1A 2179/4885

“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.

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