Sugi Predict

Sugi Predict / Compounds / SCHEMBL8201734

SCHEMBL8201734

SCHEMBL8201734

CCOc1cc(O[C@@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)c2cc(Br)c(OC)cc2n1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ P2RX3 P56373 2/20 0.40
▸ CCNT1 O60563 1/20 0.36
▸ CDK9 P50750 1/20 0.36
▸ EHMT2 Q96KQ7 3/20 0.35
▸ NSD2 O96028 2/20 0.34
▸ PDE4B Q07343 3/20 0.34
▸ UCHL1 P09936 1/20 0.34
▸ PIK3CD O00329 3/20 0.33
▸ PIK3CA P42336 2/20 0.33
▸ PIK3CB P42338 2/20 0.33
▸ PIK3CG P48736 2/20 0.33
▸ PDE4A P27815 1/20 0.33
▸ PDE4C Q08493 1/20 0.33
▸ PDE4D Q08499 1/20 0.33
▸ NR1H2 P55055 1/20 0.33
▸ NR1H3 Q13133 1/20 0.33
▸ EPHA2 P29317 1/20 0.33
▸ KDM1A O60341 1/20 0.32
▸ RCOR1 Q9UKL0 1/20 0.32
▸ HTR3E A5X5Y0 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
SCHEMBL12934499 0.89 P2RX3 (0.39) P2RX3CCNT1CDK9EHMT2NSD2
SCHEMBL14092831 0.87 P2RX3 (0.41) P2RX3CCNT1CDK9PDE4BUCHL1
SCHEMBL8196020 0.85 P2RX3 (0.36) P2RX3CCNT1CDK9EHMT2NSD2
SCHEMBL13201737 0.84 P2RX3 (0.41) P2RX3CCNT1CDK9PDE4BUCHL1
SCHEMBL8209158 0.84 P2RX3 (0.36) P2RX3CCNT1CDK9EHMT2NSD2
SCHEMBL8213225 0.83 UCHL1 (0.45) P2RX3CCNT1CDK9UCHL1NR1H2
SCHEMBL2897227 0.82 HTR3E (0.36) PIK3CDPIK3CAPIK3CBPIK3CGHTR3E
SCHEMBL13402644 0.81 P2RX3 (0.34) P2RX3CCNT1CDK9PDE4B
SCHEMBL16318729 0.79 CCNT1 (0.42) P2RX3CCNT1CDK9NSD2PDE4B
SCHEMBL16318728 0.79 CCNT1 (0.42) P2RX3CCNT1CDK9NSD2PDE4B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8377874-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 — — US disclosed
US-8377874-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 — — US disclosed
US-8309540-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-11-13 — — US disclosed
US-8309540-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-11-13 — — US disclosed
US-20100286185-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-11 — — US disclosed
US-20100286185-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-11 — — US disclosed
US-20100093779-A1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2010-04-15 — — US disclosed
US-20100093779-A1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2010-04-15 — — US disclosed
WO-2008051514-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 — — 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-20100093779-A1 HCV NS3 PROTEASE INHIBITORS HAVCR2, GTF3C3, CTSC P2RX3 3516/4885CCNT1 1075/4885CDK9 565/4885
US-20100286185-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC P2RX3 3516/4885CCNT1 1075/4885CDK9 565/4885

“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.