SCHEMBL10045248

SCHEMBL10045248

CCCCNC(C)CCNCCCCCCCNCCC(C)NCC

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.44
ALDH1A1 P00352 1/20 0.44
CYP2C19 P33261 2/20 0.38
CYP1A2 P05177 1/20 0.38
ADH1B P00325 3/20 0.36
ADH1C P00326 3/20 0.36
ADH1A P07327 3/20 0.36
ADH7 P40394 3/20 0.36
ADH4 P08319 2/20 0.36
S1PR2 O95136 5/20 0.35
S1PR4 O95977 5/20 0.35
S1PR1 P21453 5/20 0.35
S1PR3 Q99500 5/20 0.35
S1PR5 Q9H228 1/20 0.35
MEN1 O00255 1/20 0.34
GLA P06280 1/20 0.34
KMT2A Q03164 1/20 0.34
EPHX1 P07099 2/20 0.33
HRH4 Q9H3N8 1/20 0.33
HRH3 Q9Y5N1 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
SCHEMBL10045198 0.92 TSHR (0.50) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL11750018 0.90 TSHR (0.56) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL9407484 0.90 TSHR (0.48) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL8850854 0.90 CYP2C19 (0.46) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL10045227 0.90 CYP2C19 (0.46) TSHRALDH1A1CYP2C19CYP1A2ADH1B
Hydrochloric Acid SCHEMBL8645347 0.88 CYP2C19 (0.44) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL10045197 0.86 TSHR (0.56) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL23600067 0.84 TSHR (0.52) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL21702798 0.84 TSHR (0.42) TSHRALDH1A1CYP2C19CYP1A2ADH1B
SCHEMBL10045150 0.84 CYP2C19 (0.42) TSHRALDH1A1CYP2C19CYP1A2ADH1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8148577-B2 Polyamines useful as anti-parasitic and anti-cancer therapeutics and as lysine-specific demethylase inhibitors THE JOHNS HOPKINS UNIVERSITY (US) 2012-04-03 US disclosed
US-8148577-B2 Polyamines useful as anti-parasitic and anti-cancer therapeutics and as lysine-specific demethylase inhibitors THE JOHNS HOPKINS UNIVERSITY (US) 2012-04-03 US disclosed
US-20100273745-A1 POLYAMINES USEFUL AS ANTI-PARASITIC AND ANTI-CANCER THERAPEUTICS AND AS LYSINE-SPECIFIC DEMETHYLASE INHIBITORS THE JOHNS HOPKINS UNIVERSITY (US) 2010-10-28 US disclosed
US-20100273745-A1 POLYAMINES USEFUL AS ANTI-PARASITIC AND ANTI-CANCER THERAPEUTICS AND AS LYSINE-SPECIFIC DEMETHYLASE INHIBITORS THE JOHNS HOPKINS UNIVERSITY (US) 2010-10-28 US disclosed
US-20070208082-A1 POLYAMINES USEFUL AS ANTI-PARASITIC AND ANTI-CANCER THERAPEUTICS AND AS LYSINE-SPECIFIC DEMETHYLASE INHIBITORS JOHN HOPKINS UNIVERSITY (US) 2007-09-06 US disclosed
US-20070208082-A1 POLYAMINES USEFUL AS ANTI-PARASITIC AND ANTI-CANCER THERAPEUTICS AND AS LYSINE-SPECIFIC DEMETHYLASE INHIBITORS JOHN HOPKINS UNIVERSITY (US) 2007-09-06 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 (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-20070208082-A1 POLYAMINES USEFUL AS ANTI-PARASITIC AND ANTI-CANCER THERAPEUTICS AND AS LYSINE-SPECIFIC DEMETHYLASE INHIBITORS KDM1A, JMJD6, SRM TSHR 3976/4885ALDH1A1 757/4885CYP2C19 4039/4885
US-20100273745-A1 POLYAMINES USEFUL AS ANTI-PARASITIC AND ANTI-CANCER THERAPEUTICS AND AS LYSINE-SPECIFIC DEMETHYLASE INHIBITORS KDM1A, JMJD6, SRM TSHR 3976/4885ALDH1A1 757/4885CYP2C19 4039/4885

“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.