SCHEMBL616132

SCHEMBL616132

C=CCC(NC(=O)O)c1cc(-c2ccc([N+](=O)[O-])cc2N)ccn1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.36
CYP3A4 P08684 3/20 0.36
TDP1 Q9NUW8 3/20 0.36
ALOX15 P16050 1/20 0.36
ITGB3 P05106 1/20 0.34
ITGAV P06756 1/20 0.34
ITGA2B P08514 1/20 0.34
ITGB5 P18084 1/20 0.34
ITGB6 P18564 1/20 0.34
CYP19A1 P11511 4/20 0.33
CYP11B1 P15538 4/20 0.33
CYP11B2 P19099 4/20 0.33
CYP2C19 P33261 1/20 0.33
GAA P10253 1/20 0.33
THRB P10828 1/20 0.33
TSHR P16473 1/20 0.33
POLB P06746 1/20 0.33
F11 P03951 1/20 0.33
MAPT P10636 3/20 0.32
NPC1 O15118 1/20 0.32

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
SCHEMBL616133 1.00 ALDH1A1 (0.36) ALDH1A1CYP3A4TDP1ALOX15ITGB3
SCHEMBL30193894 0.87 CYP2C19 (0.36) ALDH1A1TDP1CYP2C19GAAPOLB
SCHEMBL617067 0.87 CYP2C19 (0.36) ALDH1A1TDP1CYP2C19GAAPOLB
SCHEMBL18690224 0.87 CYP2C19 (0.36) ALDH1A1TDP1CYP2C19GAAPOLB
SCHEMBL615983 0.86 F11 (0.37) F11
SCHEMBL15915627 0.83 AKR1C3 (0.37) ALDH1A1CYP3A4TDP1ALOX15CYP19A1
SCHEMBL15915630 0.83 AKR1C3 (0.37) ALDH1A1CYP3A4TDP1ALOX15CYP19A1
SCHEMBL15915628 0.83 AKR1C3 (0.37) ALDH1A1CYP3A4TDP1ALOX15CYP19A1
SCHEMBL16910440 0.83 F11 (0.38) F11
SCHEMBL16910450 0.83 F11 (0.38) F11

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 35 patents — showing the first 20. 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-3070087-B1 INTERMEDIATES FOR THE SYNTHESIS OF CYCLIC P1 LINKERS AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2019-04-10 EP disclosed
US-10208068-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2019-02-19 US disclosed
US-20180148461-A1 NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-05-31 US disclosed
US-9951071-B2 Dihydropyridone P1 as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2018-04-24 US disclosed
US-9902742-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2018-02-27 US disclosed
US-20150203492-A1 DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-07-23 US disclosed
US-20150166550-A1 DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-06-18 US disclosed
US-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-04-23 US disclosed
US-20150057262-A1 CYCLIC P1 LINKERS AS FACTOR XIA INHIBITORS NAVY, SECRETARY OF THE UNITED STATES OF AMERICA 2015-02-26 US disclosed
US-8940720-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-01-27 US disclosed
US-8901115-B2 Cyclic P1 linkers as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-12-02 US disclosed
US-20140221338-A1 NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-08-07 US disclosed
US-20140163002-A1 CYCLIC P1 LINKERS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-06-12 US disclosed
US-20140038969-A1 DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2014-02-06 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 (13 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 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20180148461-A1 NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F12 ALDH1A1 4457/4885CYP3A4 1148/4885TDP1 2856/4885
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-10208068-B2 Macrocycles as factor XIa inhibitors TFPI, TFPI2, F12 ALDH1A1 4479/4885CYP3A4 970/4885TDP1 2661/4885
US-20140038969-A1 DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 1023/4885CYP3A4 387/4885TDP1 682/4885
US-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20140221338-A1 NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F12 ALDH1A1 4457/4885CYP3A4 1148/4885TDP1 2856/4885
US-20150057262-A1 CYCLIC P1 LINKERS AS FACTOR XIA INHIBITORS F11, F12, F13A1 ALDH1A1 2755/4885CYP3A4 1483/4885TDP1 757/4885
US-20150203492-A1 DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS TFPI, F11, F12 ALDH1A1 1049/4885CYP3A4 599/4885TDP1 586/4885
US-20150166550-A1 DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 1023/4885CYP3A4 387/4885TDP1 682/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20140163002-A1 CYCLIC P1 LINKERS AS FACTOR XIA INHIBITORS F11, F12, F13A1 ALDH1A1 2755/4885CYP3A4 1483/4885TDP1 757/4885

“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.