SCHEMBL334045

SCHEMBL334045

C=C([C]=O)c1ccncc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAPRT Q6XQN6 1/20 0.46
ALDH1A1 P00352 2/20 0.43
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
CYP1A2 P05177 2/20 0.40
CYP3A4 P08684 2/20 0.40
CYP2D6 P10635 2/20 0.40
CYP2C19 P33261 2/20 0.40
KDM4E B2RXH2 2/20 0.40
MPO P05164 1/20 0.40
ADORA3 P0DMS8 1/20 0.40
CYP2A6 P11509 1/20 0.40
HSD17B10 Q99714 1/20 0.39
GAA P10253 1/20 0.39
LTA4H P09960 1/20 0.39
LMNA P02545 1/20 0.39
PLOD2 O00469 1/20 0.38
PLOD3 O60568 1/20 0.38
CYP2C9 P11712 1/20 0.38
HPGD P15428 1/20 0.38

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
SCHEMBL2909086 0.82 MAPT (0.35) HSD17B10TP53HTT
SCHEMBL11072117 0.76 NAPRT (0.41) NAPRTALDH1A1MEN1KMT2ACYP1A2
SCHEMBL146099 0.75 CES1 (0.43) NAPRTALDH1A1MEN1KMT2ACYP3A4
SCHEMBL9451857 0.74 ALDH1A1 (0.53) ALDH1A1KMT2ACYP1A2CYP3A4CYP2D6
SCHEMBL9554891 0.71 CES2 (0.48) ALDH1A1CYP3A4KDM4ECYP2A6LMNA
SCHEMBL491764 0.71 NAPRT (0.50) NAPRTALDH1A1MEN1KMT2ACYP1A2
SCHEMBL28618762 0.69
SCHEMBL11211161 0.69
SCHEMBL135603 0.69 MAPT (0.52) NAPRTALDH1A1MEN1KMT2ACYP1A2
SCHEMBL4176133 0.68 TDP1 (0.41) MEN1KMT2AHSD17B10GAAL3MBTL1

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-8097582-B2 Peptide derivatives useful as antimicrobial agents and for treating wounds NEOBIOTICS AB (SE) 2012-01-17 US disclosed
US-20100247648-A1 ANTIMICROBIAL COMPOUNDS NEOBIOTICS AB (SE) 2010-09-30 US disclosed
US-7691805-B2 Antimicrobial compounds NEOBIOTICS AB (SE) 2010-04-06 US disclosed
US-20090118198-A1 NOVEL PEPTIDE DERIVATIVES USEFUL AS ANTIMICROBIAL AGENTS FOR TREATING WOUNDS ZULA DIAGNOSTICS AB (SE) 2009-05-07 US disclosed
US-20080255055-A1 Use of Derivatives of Dipeptides for the Manufacture of of a Medicament for the Treamtent of Microbial Infections NEOBIOTICS AB (SE) 2008-10-16 US disclosed
US-20060116327-A1 Dipeptide derivatives with active agents to formulate one composition to reduce, eliminate more than one microorganism; effect against a broad spectrum of microorganisms; mechanism of action on pathogen may be on a basic level; low probability for developing resistance NEOBIOTICS AB (SE) 2006-06-01 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-20060116327-A1 Dipeptide derivatives with active agents to formulate one composition to reduce, eliminate more than one microorganism; effect against a broad spectrum of microorganisms; mechanism of action on pathogen may be on a basic level; low probability for developing resistance ARG1, ARGLU1, VIP NAPRT 3430/4885ALDH1A1 4362/4885MEN1 190/4885
US-20080255055-A1 Use of Derivatives of Dipeptides for the Manufacture of of a Medicament for the Treamtent of Microbial Infections VIP, ARG1, PEPD NAPRT 698/4885ALDH1A1 3543/4885MEN1 389/4885
US-20090118198-A1 NOVEL PEPTIDE DERIVATIVES USEFUL AS ANTIMICROBIAL AGENTS FOR TREATING WOUNDS VIP, NGLY1, ARG1 NAPRT 3675/4885ALDH1A1 4435/4885MEN1 2827/4885
US-20100247648-A1 ANTIMICROBIAL COMPOUNDS ARG1, C1R, ARG2 NAPRT 3783/4885ALDH1A1 4240/4885MEN1 487/4885

“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.