SCHEMBL2608450

SCHEMBL2608450

COc1cc2nn(C(C)(C)C)nc2cc1OC

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 1/20 0.42
KDM4E B2RXH2 2/20 0.38
POLB P06746 1/20 0.38
PGK1 P00558 3/20 0.37
PDGFRB P09619 1/20 0.37
PDGFRA P16234 1/20 0.37
ALDH1A1 P00352 2/20 0.37
PDE10A Q9Y233 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
PDE3B Q13370 3/20 0.35
PDE3A Q14432 3/20 0.35
SRC P12931 2/20 0.35
FGFR1 P11362 1/20 0.35
CYP3A4 P08684 1/20 0.34
MAPT P10636 1/20 0.34
FGFR2 P21802 1/20 0.33
RPS6KB2 Q9UBS0 1/20 0.33
PIK3CD O00329 1/20 0.33
ABL1 P00519 1/20 0.33
EGFR P00533 1/20 0.33

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
SCHEMBL21215041 0.76 ALDH1A1 (0.47) NQO2KDM4EPOLBALDH1A1SMN1; SMN2
SCHEMBL14922469 0.75 NQO2 (0.46) NQO2KDM4EPOLBPGK1PDGFRB
SCHEMBL12826420 0.70 PGK1 (0.46) NQO2KDM4EPGK1PDGFRBPDGFRA
Ammonia Solution, Strong SCHEMBL10431156 0.65 PGK1 (0.42) NQO2KDM4EPGK1ALDH1A1PDE10A
SCHEMBL11536024 0.64 NPC1 (0.57) KDM4EPDGFRBPDGFRAALDH1A1SMN1; SMN2
SCHEMBL29029328 0.64 NQO2 (0.62) NQO2KDM4EPOLBPGK1PDGFRB
SCHEMBL348140 0.64 PDGFRB (0.59) NQO2KDM4EPGK1PDGFRBPDGFRA
SCHEMBL9769066 0.63 PGK1 (0.40) NQO2KDM4EPGK1ALDH1A1
SCHEMBL10431155 0.63 PGK1 (0.40) NQO2KDM4EPGK1ALDH1A1
SCHEMBL1276533 0.63 CYP3A4 (0.59) NQO2KDM4EALDH1A1CYP3A4MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9610317-B2 4-amino-4-oxobutanoyl peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2017-04-04 US disclosed
US-20160082069-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. 2016-03-24 US disclosed
US-9233136-B2 4-amino-4-oxobutanoyl peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2016-01-12 US disclosed
US-20140328796-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. 2014-11-06 US disclosed
US-8785378-B2 Macrocyclic peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2014-07-22 US disclosed
US-8435984-B2 Tertiary amine substituted peptides useful as inhibitors of HCV replication ACHILLION PHARMACEUTICALS, INC. (US) 2013-05-07 US disclosed
US-8163693-B2 Urea-containing peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2012-04-24 US disclosed
US-8163693-B2 Urea-containing peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2012-04-24 US disclosed
US-20110070168-A1 MACROCYCLIC PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. (US) 2011-03-24 US disclosed
US-7906619-B2 4-amino-4-oxobutanoyl peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2011-03-15 US disclosed
US-20100292219-A1 TERTIARY AMINE SUBSTITUTED PEPTIDES USEFUL AS INHIBITORS OF HCV REPLICATION ACHILLION PHARMACEUTICALS, INC. (US) 2010-11-18 US disclosed
US-20090082261-A1 UREA-CONTAINING PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. (US) 2009-03-26 US disclosed
US-20090082261-A1 UREA-CONTAINING PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. (US) 2009-03-26 US disclosed
US-20090048297-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS (US) 2009-02-19 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-20110070168-A1 MACROCYCLIC PEPTIDES AS INHIBITORS OF VIRAL REPLICATION VIP, ZC3HAV1, ZC3HAV1L NQO2 1787/4885KDM4E 2227/4885POLB 743/4885
US-20100292219-A1 TERTIARY AMINE SUBSTITUTED PEPTIDES USEFUL AS INHIBITORS OF HCV REPLICATION RTF2, RFC5, EIF2AK2 NQO2 222/4885KDM4E 2472/4885POLB 307/4885
US-20090082261-A1 UREA-CONTAINING PEPTIDES AS INHIBITORS OF VIRAL REPLICATION VIP, SLC14A1, RPL35 NQO2 1688/4885KDM4E 2272/4885POLB 1145/4885
US-20160082069-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ZC3HAV1, VIP, ZC3HAV1L NQO2 2049/4885KDM4E 680/4885POLB 402/4885
US-20140328796-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION VIP, ZC3HAV1, CCL5 NQO2 1208/4885KDM4E 868/4885POLB 765/4885
US-20090048297-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION VIP, ZC3HAV1, CCL5 NQO2 1208/4885KDM4E 868/4885POLB 765/4885

“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.