SCHEMBL616063

SCHEMBL616063

Cc1cc(Br)c([N+](=O)[O-])cc1N

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.50
CYP3A4 P08684 5/20 0.50
TDP1 Q9NUW8 5/20 0.50
TSHR P16473 4/20 0.48
CYP1A2 P05177 1/20 0.48
RECQL P46063 1/20 0.48
CYP2D6 P10635 1/20 0.45
CTSB P07858 1/20 0.43
MAPT P10636 2/20 0.42
MEN1 O00255 1/20 0.42
POLB P06746 1/20 0.42
KMT2A Q03164 1/20 0.42
ALOX15 P16050 1/20 0.42
HSD17B10 Q99714 1/20 0.41

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
SCHEMBL18398966 0.92 CYP1A2 (0.53) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL30291047 0.92 CYP1A2 (0.53) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL2800695 0.86 CYP3A4 (0.52) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL864403 0.85 CYP1A2 (0.59) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL28640450 0.85 ALDH1A1 (0.53) ALDH1A1CYP3A4TDP1TSHRCYP2D6
SCHEMBL772346 0.85 CYP3A4 (0.55) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL8793429 0.83 CYP1A2 (0.52) ALDH1A1CYP3A4TSHRCYP1A2RECQL
SCHEMBL11550471 0.83 ALDH1A1 (0.52) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL6036755 0.83 CYP1A2 (0.52) ALDH1A1CYP3A4TDP1TSHRCYP1A2
SCHEMBL9652342 0.83 TSHR (0.57) ALDH1A1CYP3A4TDP1TSHRCYP1A2

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 22 patents — showing the first 20. 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
CN-107973809-B Macrocyclic compounds as factor XIA inhibitors 百时美施贵宝公司 2023-06-30 CN 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-9834571-B2 Compounds for inhibiting cell proliferation in EGFR-driven cancers ARIAD PHARMACEUTICALS, INC. (US) 2017-12-05 US disclosed
US-9802939-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-31 US disclosed
US-20170197962-A1 HETEROARYL COMPOUNDS FOR KINASE INHIBITION ARIAD PHARMACEUTICALS, INC. 2017-07-13 US disclosed
US-9593098-B2 Compounds and compositions for modulating EGFR mutant kinase activities YUHAN CORPORATION (KR) 2017-03-14 US disclosed
US-20160244469-A1 Compounds for Inhibiting Cell Proliferation in EGFR-Driven Cancers TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-08-25 US disclosed
US-20160102076-A1 COMPOUNDS AND COMPOSITIONS FOR MODULATING EGFR MUTANT KINASE ACTIVITIES YUHAN CORPORATION 2016-04-14 US disclosed
US-20150166591-A1 METHODS AND COMPOSITIONS FOR RAF KINASE MEDIATED DISEASES ARIAD PHARMACEUTICALS, INC. 2015-06-18 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 (11 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-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-20160102076-A1 COMPOUNDS AND COMPOSITIONS FOR MODULATING EGFR MUTANT KINASE ACTIVITIES EGFR, ERBB2, ERBB3 ALDH1A1 4067/4885CYP3A4 4379/4885TDP1 924/4885
US-20150166591-A1 METHODS AND COMPOSITIONS FOR RAF KINASE MEDIATED DISEASES BRAF, RAF1, EGFR ALDH1A1 2855/4885CYP3A4 3015/4885TDP1 3235/4885
US-12404274-B2 Macrocycles as factor xia inhibitors TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20170197962-A1 HETEROARYL COMPOUNDS FOR KINASE INHIBITION ERBB2, EGFR, ERBB3 ALDH1A1 4299/4885CYP3A4 2905/4885TDP1 2037/4885
US-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20160244469-A1 Compounds for Inhibiting Cell Proliferation in EGFR-Driven Cancers EGFR, MKI67, ERBB2 ALDH1A1 1376/4885CYP3A4 2447/4885TDP1 4383/4885
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 1109/4885TDP1 2393/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ALDH1A1 4598/4885CYP3A4 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.