Sugi Predict

Sugi Predict / Compounds / SCHEMBL4353432

SCHEMBL4353432

SCHEMBL4353432

O=[N+]([O-])c1ccc2[nH]cc(CCCBr)c2c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NQO2 P16083 1/20 0.60
▸ PKM P14618 1/20 0.58
▸ PKLR P30613 1/20 0.58
▸ MAPT P10636 2/20 0.48
▸ SMN1; SMN2 Q16637 2/20 0.48
▸ LTA4H P09960 1/20 0.48
▸ PLA2G2A P14555 1/20 0.48
▸ HTR2A P28223 1/20 0.47
▸ MEN1 O00255 2/20 0.46
▸ KMT2A Q03164 2/20 0.46
▸ FAAH O00519 1/20 0.46
▸ CDK2 P24941 2/20 0.45
▸ PTPRA P18433 1/20 0.43
▸ HDAC3 O15379 1/20 0.43
▸ HDAC4 P56524 1/20 0.43
▸ HDAC1 Q13547 1/20 0.43
▸ HDAC7 Q8WUI4 1/20 0.43
▸ HDAC2 Q92769 1/20 0.43
▸ HDAC10 Q969S8 1/20 0.43
▸ HDAC8 Q9BY41 1/20 0.43

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
SCHEMBL31098071 0.92 NQO2 (0.63) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL8629332 0.92 NQO2 (0.63) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL7008593 0.91 NQO2 (0.66) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL13679144 0.86 NQO2 (0.60) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL8630526 0.86 NQO2 (0.60) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL4351496 0.86 NQO2 (0.64) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL8544051 0.85 NQO2 (0.59) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL1520627 0.83 LTA4H (0.65) NQO2PKMPKLRMAPTLTA4H
SCHEMBL11537110 0.83 NQO2 (0.63) NQO2PKMPKLRMAPTSMN1; SMN2
SCHEMBL31098035 0.83 NQO2 (0.67) NQO2PKMPKLRMAPTSMN1; 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 18 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8921328-B2 E-selectin antagonists GLYCOMIMETICS, INC. (US) 2014-12-30 — — US disclosed
US-20130331350-A1 E-SELECTIN ANTAGONISTS GLYCOMIMETICS, INC. (US) 2013-12-12 — — US disclosed
US-20090281114-A1 INDOLYLALKYL DERIVATIVES OF PYRIMIDINYLPIPERAZINE AND METABOLITES THEREOF FOR TREATMENT OF ANXIETY, DEPRESSION, AND SEXUAL DYSFUNCTION FABRE-KRAMER PHARMACEUTICALS, INC. (US) 2009-11-12 — — US disclosed
WO-2009137733-A1 INDOLYLALKYL DERIVATIVES OF PYRIMIDINYLPIPERAZINE AND METABOLITES THEREOF FOR TREATMENT OF ANXIETY, DEPRESSION, AND SEXUAL DYSFUNCTION FABRE-KRAMER PHARMACEUTICALS, INC. (US) 2009-11-12 — — WO disclosed
CN-1063177-C Antimigraine 1,2,5-thiadiazole derivatives of indolylalkyl-pyridinyl and pyrimidinylpiperazines BRISTOL MYERS SQUIBB CO (US) 2001-03-14 — — CN disclosed
EP-0644187-B1 Antimigraine cyclobutenedione derivatives of tryptamines BRISTOL MYERS SQUIBB CO (US) 1998-07-01 — — EP disclosed
US-5618816-A Antimigraine 1,2,5-thiadiazole derivatives of indolylalkyl-pyridnyl and pyrimidinylpiperazines BRISTOL-MYERS SQUIBB COMPANY (US) 1997-04-08 — — US disclosed
CN-1138042-A Antimigraine 1,2,5-thiadiazole derivatives of indolylalkyl-pyridinyl and pyrimidinylpiperazines BRISTOL MYERS SQUIBB CO (US) 1996-12-18 — — CN disclosed
EP-0729958-A2 Antimigraine 1,2,5-thiadiazole derivatives of indolylalkyl-pyridinyl and pyrimidinyl-piperazines BRISTOL-MYERS SQUIBB COMPANY (US) 1996-09-04 — — EP disclosed
US-5521188-A Antimigraine cyclobutenedione derivatives of indolylalkyl-pyridinyl and pyrimidinylpiperazines BRISTOL-MYERS SQUIBB COMPANY (US) 1996-05-28 — — US disclosed
CN-1112561-A Antimigraine cyclobutenedione derivatives of indolylalkyl-pyridinyl and pyrimidinylpiperazines BRISTOL MYERS SQUIBB CO (US) 1995-11-29 — — CN disclosed
US-5434154-A Serotonin agonists BRISTOL-MYERS SQUIBB COMPANY (US) 1995-07-18 — — US disclosed
EP-0645385-A1 Antimigraine cyclobutenedione derivatives of indolylalkyl-pyridinyl and pyrimidinylpiperazines Bristol-Myers Squibb Company (US) 1995-03-29 — — EP disclosed
EP-0644187-A1 Antimigraine cyclobutenedione derivatives of tryptamines BRISTOL-MYERS SQUIBB COMPANY (US) 1995-03-22 — — EP disclosed
US-5382592-A Antimigraine cyclobutenedione derivatives of tryptamines BRISTOL-MYERS SQUIBB COMPANY (US) 1995-01-17 — — US disclosed
CN-1085556-A The 4-pyrimidyl and the pyridinyl derivatives of the indol-3-yl alkylpiperazine of anti-migraine BRISTOL MYERS SQUIBB CO (US) 1994-04-20 — — CN disclosed
US-5300506-A Indole-3-alkyl derivatives of alkoxypyrimidinylpiperazines BRISTOL-MYERS SQUIBB COMPANY (US) 1994-04-05 — — US disclosed
EP-0548813-A1 Antimigraine 4-pyrimidinyl and pyridinyl derivatives of indol-3yl-alkyl piperazines Bristol-Myers Squibb Company (US) 1993-06-30 — — 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 (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-20130331350-A1 E-SELECTIN ANTAGONISTS SELE, SELP, SELPLG NQO2 923/4885PKM 4591/4885PKLR 4432/4885
US-20090281114-A1 INDOLYLALKYL DERIVATIVES OF PYRIMIDINYLPIPERAZINE AND METABOLITES THEREOF FOR TREATMENT OF ANXIETY, DEPRESSION, AND SEXUAL DYSFUNCTION HTR5A, TPH2, IDO2 NQO2 715/4885PKM 666/4885PKLR 2741/4885

“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.