SCHEMBL7266502

SCHEMBL7266502

CCC(c1ccc([N+](=O)[O-])cc1)C(CC)(C(=O)O)C(=O)O

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 1/20 0.44
AKR1C2 P52895 1/20 0.44
ALDH1A1 P00352 9/20 0.44
KDM4E B2RXH2 2/20 0.44
NPC1 O15118 1/20 0.43
POLB P06746 1/20 0.43
MAPT P10636 3/20 0.42
KMT2A Q03164 2/20 0.42
BCL9 O00512 1/20 0.42
CTNNB1 P35222 1/20 0.42
MEN1 O00255 1/20 0.42
HPGD P15428 1/20 0.42
CES2 O00748 1/20 0.41
CES1 P23141 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
LMNA P02545 1/20 0.40
GAA P10253 1/20 0.40
HTT P42858 1/20 0.40
MAPK1 P28482 1/20 0.40

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
SCHEMBL10590248 0.85 ALDH1A1 (0.46) AKR1C3AKR1C2ALDH1A1KDM4ENPC1
SCHEMBL1205554 0.83 TP53 (0.47) AKR1C3AKR1C2ALDH1A1KMT2AMEN1
SCHEMBL5916381 0.79 LMNA (0.44) ALDH1A1KDM4EPOLBKMT2AMEN1
SCHEMBL1809384 0.75 GRM8 (0.43) AKR1C3AKR1C2ALDH1A1KDM4ENPC1
SCHEMBL1573351 0.74 CYP1A2 (0.49) ALDH1A1MAPTKMT2AMEN1TDP1
SCHEMBL16633436 0.73 HRH3 (0.43) ALDH1A1POLB
SCHEMBL7919844 0.73 ALDH1A1 (0.56) ALDH1A1POLBMAPTBCL9CTNNB1
SCHEMBL31718130 0.73 AKR1C3 (0.62) AKR1C3AKR1C2ALDH1A1KDM4ENPC1
SCHEMBL135650 0.73 AKR1C3 (0.62) AKR1C3AKR1C2ALDH1A1KDM4ENPC1
Hydrochloric Acid SCHEMBL10484221 0.72 AKR1C3 (0.61) AKR1C3AKR1C2ALDH1A1KDM4ENPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2476683-B1 NOVEL TETRA-AZA MACROCYCLIC COMPOUND, METHOD FOR PREPARING SAME, AND USE THEREOF KYUNGPOOK NAT UNIV IND ACADEMIC COOP FOUND (KR) 2019-04-03 EP disclosed
US-9353120-B2 Tetraaza macrocyclic compound, preparation method thereof and use thereof KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2016-05-31 US disclosed
US-20150291608-A1 NOVEL TETRAAZA MACROCYCLIC COMPOUND, PREPARATION METHOD THEREOF AND USE THEREOF KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2015-10-15 US disclosed
US-9061078-B2 Tetraaza macrocyclic compound, preparation method thereof and use thereof KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2015-06-23 US disclosed
US-20120219495-A1 NOVEL TETRAAZA MACROCYCLIC COMPOUND, PREPARATION METHOD THEREOF AND USE THEREOF KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2012-08-30 US disclosed
EP-2476683-A2 NOVEL TETRA-AZA MACROCYCLIC COMPOUND, METHOD FOR PREPARING SAME, AND USE THEREOF Kyungpook National University Industry- Academic Cooperation Foundation (KR) 2012-07-18 EP disclosed
US-6534513-B1 Antiinflammatory agents and fibronectins CELLTECH R&D LIMITED (GB) 2003-03-18 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-20150291608-A1 NOVEL TETRAAZA MACROCYCLIC COMPOUND, PREPARATION METHOD THEREOF AND USE THEREOF TBCA, NBAS, BMP2 AKR1C3 4416/4885AKR1C2 4478/4885ALDH1A1 3814/4885
US-20120219495-A1 NOVEL TETRAAZA MACROCYCLIC COMPOUND, PREPARATION METHOD THEREOF AND USE THEREOF TBCA, NBAS, BMP2 AKR1C3 4416/4885AKR1C2 4478/4885ALDH1A1 3814/4885

“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.