SCHEMBL8167752

SCHEMBL8167752

CNCc1cc([N+](=O)[O-])ccc1SC1CC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPBWR1 P48145 1/20 0.40
MCHR1 Q99705 1/20 0.40
HPGD P15428 1/20 0.39
TXNRD1 Q16881 1/20 0.39
TXNRD3 Q86VQ6 1/20 0.39
TXNRD2 Q9NNW7 1/20 0.39
ALDH1A1 P00352 4/20 0.37
LMNA P02545 2/20 0.37
MAPT P10636 1/20 0.37
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
KDM4E B2RXH2 1/20 0.36
MGLL Q99685 2/20 0.36
FAAH O00519 1/20 0.36
F2RL3 Q96RI0 1/20 0.36
POLB P06746 1/20 0.36
GRIN2B Q13224 1/20 0.36
CA2 P00918 2/20 0.36
SLC6A2 P23975 1/20 0.36

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
SCHEMBL14864853 0.86 POLB (0.44) NPBWR1MCHR1HPGDTXNRD1TXNRD3
SCHEMBL13361464 0.82 TXNRD1 (0.40) NPBWR1MCHR1HPGDTXNRD1TXNRD3
SCHEMBL13331071 0.78 ALDH1A1 (0.47) TXNRD1TXNRD3TXNRD2ALDH1A1LMNA
SCHEMBL16306937 0.77 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2ALDH1A1MAPT
SCHEMBL3309721 0.75 ALDH1A1 (0.43) ALDH1A1MAPTCRHBPCRHR2F2RL3
SCHEMBL30778324 0.75 ALDH1A1 (0.43) ALDH1A1MAPTCRHBPCRHR2F2RL3
Hydrochloric Acid SCHEMBL16737964 0.74 SLC6A2 (0.35) MAPTCA2SLC6A2SLC6A4SLC6A3
SCHEMBL31267440 0.73 HSP90AA1 (0.48) NPBWR1MCHR1ALDH1A1LMNAMAPT
SCHEMBL8167971 0.73 ALDH1A1 (0.38) HPGDALDH1A1LMNAMAPTSMN1; SMN2
SCHEMBL5170527 0.72 CTSB (0.54) HPGDALDH1A1CRHBPCRHR2SMN1; 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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9174974-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-03 US disclosed
US-9174974-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-03 US disclosed
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-05-28 US disclosed
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-05-28 US disclosed
US-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-8420830-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-16 US disclosed
US-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2010-05-06 US disclosed
WO-2008079836-A2 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-07-03 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 (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-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 NPBWR1 3469/4885MCHR1 4236/4885HPGD 2056/4885
US-20100113488-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F5 NPBWR1 1304/4885MCHR1 2734/4885HPGD 4120/4885

“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.