SCHEMBL613254

SCHEMBL613254

C=CCC(NC(=O)O)c1cc(-c2ccc([N+](=O)[O-])cc2N)nnc1Cl

nearest known ligand 0.37

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 1/20 0.37
CYP3A4 P08684 3/20 0.36
TDP1 Q9NUW8 3/20 0.36
ALDH1A1 P00352 3/20 0.36
ALOX15 P16050 1/20 0.36
LMNA P02545 2/20 0.34
GAA P10253 3/20 0.33
CYP2C19 P33261 1/20 0.33
KMT2A Q03164 3/20 0.33
THRB P10828 1/20 0.33
TSHR P16473 1/20 0.33
POLB P06746 2/20 0.33
MAPT P10636 2/20 0.31
RORC P51449 1/20 0.31
MEN1 O00255 1/20 0.31
GFER P55789 1/20 0.31
CCNA2 P20248 2/20 0.31
CDK2 P24941 2/20 0.31

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
SCHEMBL15915079 1.00 CASP1 (0.37) CASP1CYP3A4TDP1ALDH1A1ALOX15
SCHEMBL15916674 1.00 CASP1 (0.37) CASP1CYP3A4TDP1ALDH1A1ALOX15
SCHEMBL15916675 1.00 CASP1 (0.37) CASP1CYP3A4TDP1ALDH1A1ALOX15
SCHEMBL15915080 1.00 CASP1 (0.37) CASP1CYP3A4TDP1ALDH1A1ALOX15
SCHEMBL613253 1.00 CASP1 (0.37) CASP1CYP3A4TDP1ALDH1A1ALOX15
SCHEMBL30193977 0.87 CYP2C19 (0.35) CASP1TDP1ALDH1A1GAACYP2C19
SCHEMBL614552 0.84 LMNA (0.36) ALDH1A1LMNAGAACYP2C19KMT2A
SCHEMBL614553 0.84 LMNA (0.36) ALDH1A1LMNAGAACYP2C19KMT2A
SCHEMBL16408889 0.84 ALDH1A1 (0.35) CYP3A4TDP1ALDH1A1ALOX15LMNA
SCHEMBL16408890 0.84 ALDH1A1 (0.35) CYP3A4TDP1ALDH1A1ALOX15LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
EP-2534152-B1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-05-02 EP disclosed
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-01-25 US disclosed
US-9745313-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-29 US disclosed
US-20160362414-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-12-15 US disclosed
US-9453029-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-09-27 US disclosed
US-20150266894-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-24 US disclosed
US-9079918-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-07-14 US disclosed
US-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-04-23 US disclosed
US-20140343276-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-11-20 US disclosed
US-8828983-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-09 US disclosed
US-20120309960-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MEYERS SQUIBB COMPANY 2012-12-06 US disclosed
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-02-16 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 (10 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 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20140343276-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20150266894-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20160362414-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885
US-20120309960-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CASP1 459/4885CYP3A4 1109/4885TDP1 2393/4885

“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.