SCHEMBL2707778

SCHEMBL2707778

COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 8/20 0.53
CYP2C9 P11712 7/20 0.53
KCNH2 Q12809 3/20 0.53
NR1I2 O75469 2/20 0.53
ABCB11 O95342 1/20 0.53
OPRK1 P41145 1/20 0.53
CYP1A2 P05177 3/20 0.49
CYP2D6 P10635 2/20 0.49
PRCP P42785 1/20 0.40
CYP2C19 P33261 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
SCHEMBL19792243 1.00 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL2710999 1.00 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL19978316 1.00 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL206318 1.00 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL18301374 0.93 CYP3A4 (0.43) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL18301376 0.93 CYP3A4 (0.43) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL18462527 0.92 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL19186309 0.92 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL14982878 0.92 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL19186346 0.92 CYP3A4 (0.53) CYP3A4CYP2C9KCNH2NR1I2ABCB11

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 64 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3699176-A2 ANTIVIRAL COMPOUNDS Gilead Pharmasset LLC (US) 2020-08-26 EP disclosed
EP-3309157-A1 ANTIVIRAL COMPOUNDS Gilead Pharmasset LLC (US) 2018-04-18 EP disclosed
US-20180079744-A1 METHOD OF PREPARATION FOR LEDIPASVIR AND DERIVATIVE THEREOF, AND INTERMEDIATE COMPOUND FOR PREPARATION OF LEDIPASVIR SHANGHAI FOREFRONT PHARMACEUTICAL CO LTD (CN) 2018-03-22 US disclosed
EP-3284741-A1 ANTIVIRAL COMPOUNDS Gilead Pharmasset LLC (US) 2018-02-21 EP disclosed
EP-3272747-A1 METHOD OF PREPARATION FOR LEDIPASVIR AND DERIVATIVE THEREOF, AND INTERMEDIATE COMPOUND FOR PREPARATION OF LEDIPASVIR Shanghai Forefront Pharmceutical Co., Ltd (CN) 2018-01-24 EP disclosed
EP-2709613-B1 METHODS FOR TREATING HCV GILEAD PHARMASSET LLC (US) 2017-11-29 EP disclosed
EP-3002281-B1 ANTIVIRAL COMPOUNDS GILEAD PHARMASSET LLC (US) 2017-09-13 EP disclosed
US-20170197944-A1 PROCESS FOR THE PREPARATION OF LEDIPASVIR Optimus Drugs, LLC (IN) 2017-07-13 US disclosed
US-20170189439-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. 2017-07-06 US disclosed
US-20170189439-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. 2017-07-06 US disclosed
US-20120157404-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-06-21 US disclosed
US-20120157404-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-06-21 US disclosed
WO-2012068234-A2 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-05-24 WO disclosed
US-8088368-B2 Antiviral compounds GILEAD SCIENCES, INC. (US) 2012-01-03 US disclosed
US-8088368-B2 Antiviral compounds GILEAD SCIENCES, INC. (US) 2012-01-03 US disclosed
US-20110306541-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. (US) 2011-12-15 US disclosed
US-20110306541-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. (US) 2011-12-15 US disclosed
US-20100310512-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. 2010-12-09 US disclosed
US-20100310512-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. 2010-12-09 US disclosed
WO-2010132601-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2010-11-18 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 (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-20110306541-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC CYP3A4 2756/4885CYP2C9 3695/4885KCNH2 3859/4885
US-20120157404-A1 ANTIVIRAL COMPOUNDS MAVS, EIF2AK2, ZC3HAV1 CYP3A4 1770/4885CYP2C9 3296/4885KCNH2 4228/4885
US-20180079744-A1 METHOD OF PREPARATION FOR LEDIPASVIR AND DERIVATIVE THEREOF, AND INTERMEDIATE COMPOUND FOR PREPARATION OF LEDIPASVIR POLI, SAMHD1, TYMP CYP3A4 35/4885CYP2C9 93/4885KCNH2 3649/4885
US-20170197944-A1 PROCESS FOR THE PREPARATION OF LEDIPASVIR SAMHD1, POLI, PNP CYP3A4 43/4885CYP2C9 135/4885KCNH2 4021/4885
US-20170189439-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC CYP3A4 2756/4885CYP2C9 3695/4885KCNH2 3859/4885
US-20100310512-A1 ANTIVIRAL COMPOUNDS MAVS, EIF2AK2, ZC3HAV1 CYP3A4 1770/4885CYP2C9 3296/4885KCNH2 4228/4885

“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.