SCHEMBL4407863

SCHEMBL4407863

CC(C)(C)Cn1nnnc1-c1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.57
POLB P06746 2/20 0.57
HTT P42858 1/20 0.57
P2RX7 Q99572 3/20 0.50
HSD11B1 P28845 3/20 0.50
TSHR P16473 1/20 0.46
HDAC6 Q9UBN7 1/20 0.45
KMT2A Q03164 2/20 0.43
MEN1 O00255 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
SLC6A2 P23975 1/20 0.42
SLC6A4 P31645 1/20 0.42
SLC6A3 Q01959 1/20 0.42
HPGD P15428 1/20 0.42
LMNA P02545 1/20 0.41
HSD17B10 Q99714 1/20 0.41

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
SCHEMBL1154434 0.80 ALDH1A1 (0.62) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL4408289 0.77 ALDH1A1 (0.71) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL9603257 0.77 ALDH1A1 (0.58) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL12761225 0.77 ALDH1A1 (0.62) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL5651126 0.77 ALDH1A1 (0.62) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL4403632 0.76 CNR2 (0.60) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL4403732 0.75 P2RX7 (0.81) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL4409130 0.75 ALDH1A1 (0.64) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL8055077 0.74 ALDH1A1 (0.68) ALDH1A1POLBHTTP2RX7HSD11B1
SCHEMBL10635287 0.74 ALDH1A1 (0.68) ALDH1A1POLBHTTP2RX7HSD11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220106302-A1 ITRACONAZOLE ANALOGS AND USE THEREOF THE JOHNS HOPKINS UNIVERSITY 2022-04-07 US disclosed
US-11028078-B2 Itraconazole analogs and use thereof THE JOHNS HOPKINS UNIVERSITY (US) 2021-06-08 US disclosed
US-20190040046-A1 ITRACONAZOLE ANALOGS AND USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2019-02-07 US disclosed
US-9682998-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2017-06-20 US disclosed
US-9682998-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2017-06-20 US disclosed
US-20160362421-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-12-15 US disclosed
US-9403782-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2016-08-02 US disclosed
US-20150329558-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2015-11-19 US disclosed
US-9115096-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2015-08-25 US disclosed
US-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2012-11-15 US disclosed
US-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2012-11-15 US disclosed
EP-1859782-B1 Composition for coloring and/or lightening human hair comprising tetrazoles HENKEL AG & CO KGAA (DE) 2009-12-30 EP disclosed
EP-1859782-A1 Composition for coloring and/or lightening human hair comprising tetrazoles Henkel Kommanditgesellschaft auf Aktien (DE) 2007-11-28 EP 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-20190040046-A1 ITRACONAZOLE ANALOGS AND USE THEREOF SHH, GLI1, KDR ALDH1A1 1448/4885POLB 4814/4885HTT 3597/4885
US-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 ALDH1A1 1702/4885POLB 4763/4885HTT 891/4885
US-20160362421-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 ALDH1A1 1702/4885POLB 4763/4885HTT 891/4885
US-20220106302-A1 ITRACONAZOLE ANALOGS AND USE THEREOF CYP3A4, SHH, GLI1 ALDH1A1 428/4885POLB 4679/4885HTT 1996/4885
US-11028078-B2 Itraconazole analogs and use thereof SHH, GLI1, KDR ALDH1A1 1448/4885POLB 4814/4885HTT 3597/4885
US-20150329558-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 ALDH1A1 1702/4885POLB 4763/4885HTT 891/4885

“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.