SCHEMBL616177

SCHEMBL616177

C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc([N+](=O)[O-])cc2NC(=O)C(F)(F)F)ccn1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.35
GAA P10253 3/20 0.35
PDK1 Q15118 1/20 0.35
PDK2 Q15119 1/20 0.35
PDK3 Q15120 1/20 0.35
PDK4 Q16654 1/20 0.35
THRB P10828 1/20 0.35
HTT P42858 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
MAPT P10636 7/20 0.34
SMN1; SMN2 Q16637 4/20 0.34
NPC1 O15118 3/20 0.34
RAB9A P51151 3/20 0.34
NPSR1 Q6W5P4 1/20 0.34
MEN1 O00255 1/20 0.34
CRHBP P24387 1/20 0.34
KMT2A Q03164 1/20 0.34
CRHR2 Q13324 1/20 0.34
PPARG P37231 1/20 0.33
PPARA Q07869 1/20 0.33

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
SCHEMBL613684 0.89 SMN1; SMN2 (0.35) ALDH1A1GAAL3MBTL1MAPTSMN1; SMN2
SCHEMBL29053451 0.89 SMN1; SMN2 (0.35) ALDH1A1GAAL3MBTL1MAPTSMN1; SMN2
SCHEMBL616997 0.87 AAK1 (0.36) AAK1
SCHEMBL18690224 0.86 CYP2C19 (0.36) ALDH1A1GAAMAPTSMN1; SMN2NPC1
SCHEMBL617067 0.86 CYP2C19 (0.36) ALDH1A1GAAMAPTSMN1; SMN2NPC1
SCHEMBL30193894 0.86 CYP2C19 (0.36) ALDH1A1GAAMAPTSMN1; SMN2NPC1
SCHEMBL15916303 0.85 MAPT (0.36) ALDH1A1GAAHTTMAPTSMN1; SMN2
SCHEMBL15916304 0.85 MAPT (0.36) ALDH1A1GAAHTTMAPTSMN1; SMN2
SCHEMBL28590767 0.85 MAPT (0.36) ALDH1A1GAAHTTMAPTSMN1; SMN2
SCHEMBL615788 0.82 SREBF2 (0.32) ALDH1A1GAAMAPTAAK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12404274-B2 Macrocycles as factor xia inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2025-09-02 US disclosed
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2023-02-23 US disclosed
US-11136327-B2 Macrocycles as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2021-10-05 US disclosed
EP-3786165-A1 SYNTHETIC INTERMEDIATES FOR PRODUCING MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2021-03-03 EP disclosed
EP-2534154-B1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2020-08-05 EP disclosed
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB (US) 2020-03-19 US disclosed
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-01-25 US disclosed
US-9802939-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-31 US disclosed
US-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-04-23 US disclosed
US-8940720-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-01-27 US disclosed
EP-2534154-A1 MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2012-12-19 EP disclosed
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-02-16 US disclosed
WO-2011100401-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-08-18 WO 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 (7 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-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885
US-12404274-B2 Macrocycles as factor xia inhibitors TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885
US-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885GAA 3302/4885PDK1 1610/4885

“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.