SCHEMBL38313

SCHEMBL38313

NCCSc1ccccc1[C](c1ccccc1)c1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 3/20 0.44
CYP1A2 P05177 3/20 0.40
CYP2D6 P10635 2/20 0.39
CYP2C19 P33261 2/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
TSHR P16473 1/20 0.39
SLC6A4 P31645 1/20 0.39
SLC6A3 Q01959 1/20 0.39
KIF11 P52732 7/20 0.38
ALDH1A1 P00352 3/20 0.36
KDM4E B2RXH2 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
NPC1 O15118 2/20 0.36
POLB P06746 2/20 0.36
HSP90AA1 P07900 1/20 0.36
MEN1 O00255 1/20 0.35
MAPT P10636 1/20 0.35
KMT2A Q03164 1/20 0.35
PTPRG P23470 1/20 0.35

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
SCHEMBL38314 0.74 ALDH1A1 (0.46) RAB9ACYP1A2CYP2D6CYP2C19CYP3A4
SCHEMBL15053055 0.72 MCL1 (0.38) RAB9ACYP1A2CYP2D6CYP2C19CYP3A4
SCHEMBL21505100 0.71 HSD17B10 (0.65) RAB9ATSHRALDH1A1KDM4ETDP1
SCHEMBL14383516 0.70 CYP1A2 (0.59) RAB9ACYP1A2ALDH1A1NPC1POLB
SCHEMBL7058662 0.70 MEN1 (0.56) CYP1A2CYP2D6CYP2C19CYP3A4CYP2C9
SCHEMBL14384199 0.69 CYP1A2 (0.57) RAB9ACYP1A2ALDH1A1NPC1POLB
SCHEMBL14383969 0.68 CYP1A2 (0.56) RAB9ACYP1A2ALDH1A1NPC1POLB
SCHEMBL5576227 0.67 CYP1A2 (0.50) RAB9ACYP1A2CYP2D6CYP2C19CYP3A4
SCHEMBL6231914 0.67 CYP1A2 (0.71) RAB9ACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL7410828 0.67 HTR7 (0.47) RAB9ACYP1A2CYP2D6CYP2C19CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9023957-B2 Compound for use in peptide synthesis NANYANG TECHNOLOGICAL UNIVERSITY (SG) 2015-05-05 US disclosed
US-20130131286-A1 COMPOUND FOR USE IN PEPTIDE SYNTHESIS NANYANG TECHNOLOGICAL UNIVERSITY (SG) 2013-05-23 US disclosed
EP-2590939-A1 COMPOUND FOR USE IN PEPTIDE SYNTHESIS Nanyang Technological University (SG) 2013-05-15 EP disclosed
WO-2012005691-A1 COMPOUND FOR USE IN PEPTIDE SYNTHESIS NANYANG TECHNOLOGICAL UNIVERSITY (SG) 2012-01-12 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 (1 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-20130131286-A1 COMPOUND FOR USE IN PEPTIDE SYNTHESIS PTMS, ANPEP, BCAT2 RAB9A 3475/4885CYP1A2 4633/4885CYP2D6 4294/4885

“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.