SCHEMBL4950322

SCHEMBL4950322

O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O)c1cccc([N+](=O)[O-])c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1C4 P17516 1/20 0.69
AKR1C3 P42330 1/20 0.69
AKR1C2 P52895 1/20 0.69
AKR1C1 Q04828 1/20 0.69
LTC4S Q16873 1/20 0.68
THRA P10827 1/20 0.66
MAPT P10636 4/20 0.64
ALDH1A1 P00352 2/20 0.64
LMNA P02545 1/20 0.58
HPGD P15428 1/20 0.58
ATM Q13315 1/20 0.58
NPC1 O15118 2/20 0.57
RAB9A P51151 2/20 0.57
MEN1 O00255 5/20 0.57
KMT2A Q03164 5/20 0.57
CYP3A4 P08684 1/20 0.57
CYP2C19 P33261 1/20 0.57
ABCG2 Q9UNQ0 1/20 0.57
SMN1; SMN2 Q16637 2/20 0.56
PYGL P06737 2/20 0.55

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
SCHEMBL29472407 1.00 AKR1C4 (0.69) AKR1C4AKR1C3AKR1C2AKR1C1LTC4S
SCHEMBL14418381 0.96 AKR1C4 (0.64) AKR1C4AKR1C3AKR1C2AKR1C1LTC4S
SCHEMBL14413319 0.93 LTC4S (0.65) AKR1C4AKR1C3AKR1C2AKR1C1LTC4S
SCHEMBL14583210 0.85 LTC4S (0.64) AKR1C4AKR1C3AKR1C2AKR1C1LTC4S
SCHEMBL7126670 0.85 PYGL (0.63) AKR1C4AKR1C3AKR1C2AKR1C1THRA
SCHEMBL6352508 0.84 AKR1C2 (0.70) AKR1C4AKR1C3AKR1C2AKR1C1MAPT
SCHEMBL4092971 0.84 KMT2A (0.71) AKR1C4AKR1C3AKR1C2AKR1C1MAPT
SCHEMBL14075422 0.82 LTC4S (1.00) AKR1C4AKR1C3AKR1C2AKR1C1LTC4S
SCHEMBL2271993 0.81 ALDH1A1 (0.61) AKR1C4AKR1C3AKR1C2AKR1C1THRA
SCHEMBL14087681 0.80 LTC4S (0.75) AKR1C4AKR1C3AKR1C2AKR1C1LTC4S

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240167107-A1 COMPOSITION AND METHOD FOR NUCLEIC ACID DETECTION APTITUDE MEDICAL SYSTEMS, INC. (US) 2024-05-23 US claimed
US-7264932-B2 Nuclease inhibitor cocktail APPLERA CORPORATION (US) 2007-09-04 US claimed
US-20050014169-A1 Nuclease inhibitor cocktail AMBION, INC. 2005-01-20 US claimed
US-20240167107-A1 COMPOSITION AND METHOD FOR NUCLEIC ACID DETECTION APTITUDE MEDICAL SYSTEMS, INC. (US) 2024-05-23 US disclosed
US-20170281649-A1 COMPOUNDS AND THERAPEUTIC USES UNITY BIOTECHNOLOGY, INC. 2017-10-05 US disclosed
US-20110218155-A1 CHEMICAL MODULATORS OF PRO-APOPTOTIC BAX AND BCL-2 POLYPEPTIDES DANA-FARBER CANCER INSTITUTE, INC. (US) 2011-09-08 US disclosed
WO-2008157747-A1 USE OF INHIBITION OF EXONUCLEASE 1 IN METHODS FOR THERAPY AND DIAGNOSTIC OF NEURODEGENERATIVE DISEASES, EYE DISEASES, AND MITOCHONDRIAL DISORDERS THE JACKSON LABORATORY (US) 2008-12-24 WO disclosed
US-7429677-B2 Small molecule entry inhibitors TIBOTEC PHARMACEUTICALS LTD. (IE) 2008-09-30 US disclosed
US-7429677-B2 Small molecule entry inhibitors TIBOTEC PHARMACEUTICALS LTD. (IE) 2008-09-30 US disclosed
US-7264932-B2 Nuclease inhibitor cocktail APPLERA CORPORATION (US) 2007-09-04 US disclosed
WO-2005083081-A1 IMPROVED NUCLEASE INHIBITOR COCKTAIL AMBION, INC. (US) 2005-09-09 WO disclosed
US-20050014169-A1 Nuclease inhibitor cocktail AMBION, INC. 2005-01-20 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-20170281649-A1 COMPOUNDS AND THERAPEUTIC USES TP53, NQO1, SHMT2 AKR1C4 3122/4885AKR1C3 2701/4885AKR1C2 2585/4885
US-20110218155-A1 CHEMICAL MODULATORS OF PRO-APOPTOTIC BAX AND BCL-2 POLYPEPTIDES BAX, BCL2, BCL2L1 AKR1C4 4344/4885AKR1C3 4174/4885AKR1C2 3788/4885

“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.