SCHEMBL4429016

SCHEMBL4429016

Cn1nnnc1-c1cccc([N+](=O)[O-])c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KEAP1 Q14145 4/20 0.53
NFE2L2 Q16236 4/20 0.53
TSHR P16473 1/20 0.51
ACHE P22303 1/20 0.51
ATM Q13315 1/20 0.51
HTT P42858 2/20 0.49
PIP4K2C Q8TBX8 1/20 0.49
MAPT P10636 4/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
ALDH1A1 P00352 3/20 0.49
KMT2A Q03164 2/20 0.49
PKM P14618 2/20 0.49
MITF O75030 1/20 0.49
LMNA P02545 1/20 0.49
MEN1 O00255 1/20 0.48
THRB P10828 1/20 0.48
RECQL P46063 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
POLB P06746 1/20 0.48

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
SCHEMBL6670428 0.92 ALDH1A1 (0.51) KEAP1NFE2L2TSHRACHEATM
SCHEMBL6261079 0.86 KMT2A (0.46) HTTMAPTSMN1; SMN2ALDH1A1KMT2A
SCHEMBL4606332 0.85 SMN1; SMN2 (0.51) KEAP1NFE2L2HTTPIP4K2CMAPT
SCHEMBL13225999 0.82 KEAP1 (0.50) KEAP1NFE2L2TSHRACHEATM
SCHEMBL1674067 0.81 PTGS2 (0.57) ACHEHTTPIP4K2CMAPTSMN1; SMN2
SCHEMBL1740624 0.81 TSHR (0.50) KEAP1NFE2L2TSHRACHEHTT
SCHEMBL2355039 0.79 ATM (0.48) KEAP1NFE2L2TSHRACHEATM
SCHEMBL13225987 0.78 SMN1; SMN2 (0.46) KEAP1NFE2L2TSHRHTTPIP4K2C
SCHEMBL584214 0.78 SMN1; SMN2 (0.46) KEAP1NFE2L2TSHRHTTPIP4K2C
SCHEMBL27088358 0.78 KEAP1 (0.49) KEAP1NFE2L2TSHRACHEATM

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-7479496-B2 Substituted spiro azabicyclics as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2009-01-20 US disclosed
US-20080306067-A1 Modulators of Chemokine Receptor Activity WEIGAND KLAUS 2008-12-11 US disclosed
EP-1943235-A1 ARYLUREA DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Novartis AG (CH) 2008-07-16 EP disclosed
WO-2007048771-A1 ARYLUREA DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY NOVARTIS AG (CH) 2007-05-03 WO disclosed
US-6949546-B2 N-ureidoheterocycloalkyl-piperidines as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2005-09-27 US disclosed
US-20050197325-A1 Substituted spiro azabicyclics as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2005-09-08 US disclosed
US-6919356-B2 N-substituted heterocyclic amines as modulators of chemokine receptor activity BRISTOL MYERS SQUIBB COMPANY (US) 2005-07-19 US disclosed
WO-2004028530-A1 N-SUBSTITUTED HETEROCYCLIC AMINES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2004-04-08 WO disclosed
US-20040067935-A1 N-substituted heterocyclic amines as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2004-04-08 US disclosed
US-20040058961-A1 N-ureidoheterocycloalkyl-piperidines as modulators of chemokine receptor activity KO SOO S (US) 2004-03-25 US disclosed
EP-1296978-A2 N-UREIDOHETEROCYCLOAKLYL-PIPERIDINES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2003-04-02 EP disclosed
US-20030032654-A1 N-ureidoheterocycloalkyl-piperidines as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-02-13 US disclosed
WO-2002002525-A2 N-UREIDOHETEROCYCLOAKLYL-PIPERIDINES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2002-01-10 WO disclosed
US-5696110-A ANTIULCER AGENTS MERCK, SHARP & DOHME, LTD. (GB) 1997-12-09 US disclosed
US-5686441-A 3-(SUBSTITUTED)-3-METHYL-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2 -CARBOXYLATE-4,4-DIOXIDES SYPHAR LABORATORIES, INC. (CA) 1997-11-11 US disclosed
US-5360802-A Antagonists of cholecystokinin and gastrin MERCK SHARPE & DOHME LTD. 1994-11-01 US disclosed
EP-0609306-A1 BENZODIAZEPINE DERIVATIVES AND THEIR USE AS ANTAGONISTS OF CHOLECYSTOKININ AND/OR GASTRIN RECEPTORS MERCK SHARP & DOHME LTD. (GB) 1994-08-10 EP disclosed
WO-1993008176-A1 BENZODIAZEPINE DERIVATIVES AND THEIR USE AS ANTAGONISTS OF CHOLECYSTOKININ AND/OR GASTRIN RECEPTORS MERCK SHARP & DOHME LIMITED (GB) 1993-04-29 WO disclosed
EP-0539170-A1 Benzodiazepine derivatives and their use as antagonists of cholecystokinin and/or gastrin receptors MERCK SHARP & DOHME LTD. (GB) 1993-04-28 EP disclosed
EP-0514133-A1 Benzodiazepine derivatives, compositions containing them and their use in therapy MERCK SHARP & DOHME LTD. (GB) 1992-11-19 EP 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 (5 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-20080306067-A1 Modulators of Chemokine Receptor Activity CCR3, CCR1, CCR4 KEAP1 1197/4885NFE2L2 1691/4885TSHR 1110/4885
US-20040058961-A1 N-ureidoheterocycloalkyl-piperidines as modulators of chemokine receptor activity CCR3, CCR1, ACKR3 KEAP1 1073/4885NFE2L2 1594/4885TSHR 2053/4885
US-20050197325-A1 Substituted spiro azabicyclics as modulators of chemokine receptor activity CCR3, CCR1, CCR2 KEAP1 1569/4885NFE2L2 4408/4885TSHR 565/4885
US-20030032654-A1 N-ureidoheterocycloalkyl-piperidines as modulators of chemokine receptor activity CCR3, CCR1, ACKR3 KEAP1 1073/4885NFE2L2 1594/4885TSHR 2053/4885
US-20040067935-A1 N-substituted heterocyclic amines as modulators of chemokine receptor activity CCL11, ACKR3, CCR7 KEAP1 1501/4885NFE2L2 2495/4885TSHR 963/4885

“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.