SCHEMBL21112780

SCHEMBL21112780

CC(C)(C)CC(N)(C(=O)O)c1ccc2c(ccc3c(C#N)cnn32)c1

nearest known ligand 0.35

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ SLC22A12 Q96S37 5/20 0.34
▸ CCR9 P51686 2/20 0.33
▸ KDM4E B2RXH2 3/20 0.33
▸ POLB P06746 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ MAPK8 P45983 4/20 0.32
▸ MAPK9 P45984 4/20 0.32
▸ MAPK10 P53779 4/20 0.32
▸ GRM2 Q14416 1/20 0.32
▸ XDH P47989 2/20 0.32
▸ ALDH1A1 P00352 2/20 0.32
▸ HPGD P15428 2/20 0.32
▸ HSD17B10 Q99714 2/20 0.32
▸ CSNK2A1 P68400 1/20 0.31
▸ GLA P06280 1/20 0.31
▸ MAPK1 P28482 1/20 0.31

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
SCHEMBL21112778 1.00 SLC22A12 (0.34) SLC22A12CCR9KDM4EPOLBHTT
SCHEMBL21149528 0.86 KDM4E (0.32) KDM4EPOLBHTTRECQLMAPK8
SCHEMBL28399073 0.86 KDM4E (0.32) KDM4EPOLBHTTRECQLMAPK8
SCHEMBL21112831 0.78 EGLN1 (0.33) —
SCHEMBL21112828 0.78 EGLN1 (0.33) —
SCHEMBL21112618 0.76 CTSS (0.37) SLC22A12CSNK2A1
SCHEMBL21112622 0.76 CTSS (0.37) SLC22A12CSNK2A1
SCHEMBL21112570 0.73 BRPF1 (0.47) —
SCHEMBL21112574 0.73 BRPF1 (0.47) —
SCHEMBL29640270 0.70 CTSS (0.37) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3694846-B1 1-BENZYL-2-IMINO-4-PHENYL-5-OXOIMIDAZOLIDINE DERIVATIVES AS HIV PROTEASE INHIBITORS GILEAD SCIENCES INC (US) 2024-05-08 — — EP disclosed
US-11352329-B2 HIV protease inhibitors GILEAD SCIENCES, INC. (US) 2022-06-07 — — US disclosed
US-20210078959-A1 HIV PROTEASE INHIBITORS GILEAD SCIENCES, INC. 2021-03-18 — — US disclosed
US-10774053-B2 HIV protease inhibitors GILEAD SCIENCES, INC. (US) 2020-09-15 — — US disclosed
US-20190210978-A1 HIV PROTEASE INHIBITORS GILEAD SCIENCES, INC. (US) 2019-07-11 — — 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 (4 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-20210078959-A1 HIV PROTEASE INHIBITORS PRSS1, SERPINB1, FURIN SLC22A12 2027/4885CCR9 1506/4885KDM4E 546/4885
US-10774053-B2 HIV protease inhibitors PRSS1, SERPINB1, FURIN SLC22A12 2027/4885CCR9 1506/4885KDM4E 546/4885
US-11352329-B2 HIV protease inhibitors PRSS1, SERPINB1, FURIN SLC22A12 2027/4885CCR9 1506/4885KDM4E 546/4885
US-20190210978-A1 HIV PROTEASE INHIBITORS PRSS1, SERPINB1, HPN SLC22A12 2154/4885CCR9 2062/4885KDM4E 940/4885

“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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