SCHEMBL20164169

SCHEMBL20164169

C=CCC(NC(=O)O)C(=O)NCc1ccccc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 5/20 0.47
KMT2A Q03164 5/20 0.47
NPC1 O15118 4/20 0.47
RAB9A P51151 4/20 0.47
SMN1; SMN2 Q16637 3/20 0.47
CYP2C19 P33261 2/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
PTPN1 P18031 1/20 0.44
POLB P06746 1/20 0.43
ALDH1A1 P00352 5/20 0.42
KDM4E B2RXH2 1/20 0.42
MAPT P10636 1/20 0.42
THRB P10828 1/20 0.42
TACR1 P25103 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
LMNA P02545 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
SCHEMBL21442772 0.84 CTSS (0.44) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL20181217 0.84 CTSS (0.44) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL20164194 0.81 ALDH1A1 (0.42) CYP2C19CYP3A4CYP2D6ALDH1A1KDM4E
SCHEMBL616405 0.78 ALDH1A1 (0.57) MEN1KMT2ASMN1; SMN2POLBALDH1A1
SCHEMBL20164165 0.78 ALDH1A1 (0.42) MEN1KMT2ASMN1; SMN2CYP2C19CYP3A4
SCHEMBL20164163 0.78 ALDH1A1 (0.42) MEN1KMT2ASMN1; SMN2CYP2C19CYP3A4
SCHEMBL28617068 0.77 NPC1 (0.43) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL28617069 0.77 NPC1 (0.43) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL1252918 0.77 KMT2A (0.64) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL3957352 0.76 CYP2C19 (0.60) MEN1KMT2ANPC1RAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3310777-B1 DIAMIDE MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2019-10-09 EP disclosed
US-10160750-B2 Diamide macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2018-12-25 US disclosed
US-20180141932-A1 DIAMIDE MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-05-24 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-20180141932-A1 DIAMIDE MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 MEN1 276/4885KMT2A 1075/4885NPC1 3293/4885
US-10160750-B2 Diamide macrocycles as factor XIa inhibitors TFPI, TFPI2, F11 MEN1 276/4885KMT2A 1075/4885NPC1 3293/4885

“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.