SCHEMBL8266161

SCHEMBL8266161

CC(C)(C)c1ccc(CN(C(=O)c2cnc(N3CCSCC3)nc2-c2ccccc2F)C2CC2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TACR1 P25103 3/20 0.44
▸ HDAC8 Q9BY41 2/20 0.41
▸ HDAC6 Q9UBN7 2/20 0.41
▸ HDAC3 O15379 1/20 0.41
▸ THRB P10828 1/20 0.36
▸ PTPN11 Q06124 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.35
▸ MAPT P10636 2/20 0.34
▸ UBE2M P61081 1/20 0.34
▸ DCUN1D1 Q96GG9 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ RAB9A P51151 1/20 0.33
▸ TRPA1 O75762 1/20 0.33
▸ ACKR3 P25106 1/20 0.32
▸ BCL9 O00512 1/20 0.32
▸ CTNNB1 P35222 1/20 0.32
▸ PDE4B Q07343 1/20 0.32
▸ KCNK3 O14649 1/20 0.32
▸ KCNK9 Q9NPC2 1/20 0.32

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
SCHEMBL8267728 0.94 TACR1 (0.47) TACR1PTPN11ALDH1A1MAPTUBE2M
SCHEMBL8267736 0.91 TACR1 (0.54) TACR1HDAC8HDAC6HDAC3THRB
SCHEMBL11923193 0.91 ALDH1A1 (0.43) TACR1PTPN11ALDH1A1MAPTLMNA
SCHEMBL11923238 0.91 TACR1 (0.43) TACR1PTPN11ALDH1A1RAB9ATRPA1
SCHEMBL11923271 0.91 TACR1 (0.44) TACR1HDAC8HDAC6HDAC3THRB
SCHEMBL11923274 0.89 MAPT (0.47) TACR1PTPN11ALDH1A1MAPTUBE2M
SCHEMBL11923218 0.89 TACR1 (0.42) TACR1PTPN11ALDH1A1TRPA1ACKR3
SCHEMBL11923268 0.88 AGER (0.43) TACR1PTPN11ALDH1A1TRPA1ACKR3
SCHEMBL8266015 0.87 AGER (0.45) TACR1PTPN11ALDH1A1TRPA1ACKR3
SCHEMBL8267816 0.87 TACR1 (0.43) TACR1THRBPTPN11MAPTKCNK3

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 11 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
WO-2006050476-A2 PYRIMIDINE DERIVATIVES AS ION CHANNEL MODULATORS AND METHODS OF USE VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-05-11 — — 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 (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 855/4885HDAC8 1334/4885HDAC6 486/4885

“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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