Sugi Predict

Sugi Predict / Compounds / SCHEMBL12201542

SCHEMBL12201542

SCHEMBL12201542

C[C@H](NC(C)(C)C)c1ccc(F)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.43
▸ MAPKAPK2 P49137 1/20 0.41
▸ ALDH1A1 P00352 3/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ NPC1 O15118 1/20 0.40
▸ KMT2A Q03164 2/20 0.39
▸ LMNA P02545 1/20 0.39
▸ MEN1 O00255 1/20 0.38
▸ ADRB2 P07550 1/20 0.38
▸ SLC6A3 Q01959 2/20 0.38
▸ CCNE2 O96020 1/20 0.38
▸ CCNE1 P24864 1/20 0.38
▸ CDK2 P24941 1/20 0.38
▸ CACNA1F O60840 1/20 0.37
▸ CHRM2 P08172 1/20 0.37
▸ CHRM1 P11229 1/20 0.37
▸ ADRA2B P18089 1/20 0.37
▸ CHRM3 P20309 1/20 0.37
▸ ADRA1A P35348 1/20 0.37
▸ HRH1 P35367 1/20 0.37

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
SCHEMBL13900786 1.00 HTT (0.43) HTTMAPKAPK2ALDH1A1KDM4ENPC1
SCHEMBL17788654 1.00 HTT (0.43) HTTMAPKAPK2ALDH1A1KDM4ENPC1
SCHEMBL14301371 0.80 KDM4E (0.42) HTTMAPKAPK2ALDH1A1KDM4ENPC1
SCHEMBL8259486 0.80 SMN1; SMN2 (0.39) KDM4EKMT2AMEN1SLC6A3CACNA1F
SCHEMBL8254526 0.80 SMN1; SMN2 (0.39) KDM4EKMT2AMEN1SLC6A3CACNA1F
SCHEMBL10315775 0.80 SMN1; SMN2 (0.39) KDM4EKMT2AMEN1SLC6A3CACNA1F
SCHEMBL17788651 0.78 SLC6A3 (0.50) ADRB2SLC6A3CACNA1FCHRM2CHRM1
SCHEMBL17788614 0.78 SLC6A3 (0.50) ADRB2SLC6A3CACNA1FCHRM2CHRM1
SCHEMBL10058171 0.78 AKT1 (0.50) ALDH1A1KMT2ALMNAMEN1ADRB2
SCHEMBL17788650 0.78 SLC6A3 (0.50) ADRB2SLC6A3CACNA1FCHRM2CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140010784-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-09 — — US disclosed
US-20140010784-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-09 — — US disclosed
US-8486989-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-16 — — US disclosed
US-8486989-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-16 — — US disclosed
US-8268998-B2 Pyrrolotriazine kinase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-09-18 — — US disclosed
US-8268998-B2 Pyrrolotriazine kinase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-09-18 — — US disclosed
US-20110245252-A1 PYRROLOTRIAZINE KINASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2011-10-06 — — US disclosed
US-20110245252-A1 PYRROLOTRIAZINE KINASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2011-10-06 — — US disclosed
US-7982033-B2 Pyrrolotriazine kinase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-07-19 — — US disclosed
US-20100173851-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2010-07-08 — — US disclosed
US-20100081662-A1 PYRROLOTRIAZINE KINASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-04-01 — — US disclosed
US-20080045480-A1 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED 2008-02-21 — — US disclosed
US-20070292933-A1 Inhibitors of serine proteases, particular HCV NS3-NS4A protease PITLIK JANOS 2007-12-20 — — US disclosed
US-7241796-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INC. (US) 2007-07-10 — — US disclosed
US-7241796-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INC. (US) 2007-07-10 — — 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 (6 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-20070292933-A1 Inhibitors of serine proteases, particular HCV NS3-NS4A protease SERPINB1, PRSS1, SPINT2 HTT 2709/4885MAPKAPK2 4437/4885ALDH1A1 2044/4885
US-20100081662-A1 PYRROLOTRIAZINE KINASE INHIBITORS NTRK2, NTRK3, NTRK1 HTT 1449/4885MAPKAPK2 112/4885ALDH1A1 2128/4885
US-20110245252-A1 PYRROLOTRIAZINE KINASE INHIBITORS NTRK2, NTRK3, NTRK1 HTT 1449/4885MAPKAPK2 112/4885ALDH1A1 2128/4885
US-20100173851-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE SERPINB1, PRSS1, SPINT2 HTT 2643/4885MAPKAPK2 4439/4885ALDH1A1 2015/4885
US-20140010784-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE SERPINB1, PRSS1, SPINT2 HTT 2750/4885MAPKAPK2 4346/4885ALDH1A1 2742/4885
US-20080045480-A1 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease SERPINB1, PRSS1, SPINT2 HTT 2750/4885MAPKAPK2 4346/4885ALDH1A1 2742/4885

“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.