SCHEMBL5019060

SCHEMBL5019060

COC(=O)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.52
MEN1 O00255 2/20 0.52
SMN1; SMN2 Q16637 2/20 0.50
RAB9A P51151 2/20 0.50
NPC1 O15118 1/20 0.50
TP53 P04637 1/20 0.50
GAA P10253 1/20 0.49
LMNA P02545 3/20 0.49
HTR2A P28223 1/20 0.48
MAPT P10636 4/20 0.47
POLB P06746 3/20 0.47
HTT P42858 2/20 0.46
THRB P10828 1/20 0.46
HPGD P15428 1/20 0.46
ADRB2 P07550 1/20 0.46
ADRB1 P08588 1/20 0.46
ADRB3 P13945 1/20 0.46
ALDH1A1 P00352 2/20 0.46
KDM4E B2RXH2 1/20 0.45
USP2 O75604 1/20 0.45

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
SCHEMBL22338893 1.00 KMT2A (0.52) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL1161470 0.86 ALDH1A1 (0.47) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL1161473 0.86 ALDH1A1 (0.47) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL17171327 0.86 ALDH1A1 (0.47) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL1161469 0.86 ALDH1A1 (0.47) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL2234342 0.86 PTPRB (0.52) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL26304185 0.85 ALDH1A1 (0.57) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL7258072 0.85 KMT2A (0.51) KMT2AMEN1RAB9AGAALMNA
SCHEMBL27460304 0.85 KMT2A (0.47) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL6823644 0.84 KMT2A (0.49) KMT2AMEN1SMN1; SMN2RAB9ANPC1

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-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2018-03-08 US disclosed
US-20160264566-A1 ANTI-ALPHAVBETA1 INTEGRIN INHIBITORS AND METHODS OF USE NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-09-15 US disclosed
US-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 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 (3 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-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 KMT2A 3928/4885MEN1 4473/4885SMN1; SMN2 4857/4885
US-20160264566-A1 ANTI-ALPHAVBETA1 INTEGRIN INHIBITORS AND METHODS OF USE ITGB1, ITGA1, ITGAV KMT2A 3833/4885MEN1 4041/4885SMN1; SMN2 2681/4885
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same CCNO, PTGDR, CCNE1 KMT2A 4556/4885MEN1 428/4885SMN1; SMN2 2993/4885

“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.