SCHEMBL17616587

SCHEMBL17616587

Cc1ccc(OCc2ccccc2[N+](=O)[O-])c(Br)c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.60
RAB9A P51151 4/20 0.60
SMN1; SMN2 Q16637 3/20 0.60
NFKB1 P19838 1/20 0.60
NFKB2 Q00653 1/20 0.60
RELA Q04206 1/20 0.60
CCR5 P51681 1/20 0.50
ALDH1A1 P00352 5/20 0.48
LMNA P02545 3/20 0.48
CYP1A2 P05177 1/20 0.48
CYP2D6 P10635 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
KMT2A Q03164 1/20 0.48
MAOB P27338 1/20 0.48
HTR1A P08908 1/20 0.46
ADRA1D P25100 1/20 0.46
ADRA1A P35348 1/20 0.46
ADRA1B P35368 1/20 0.46
MAPT P10636 4/20 0.46

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
SCHEMBL17616586 0.86 NPC1 (0.53) NPC1RAB9ASMN1; SMN2NFKB1NFKB2
SCHEMBL17616584 0.85 ALDH1A1 (0.49) NPC1RAB9ASMN1; SMN2NFKB1NFKB2
SCHEMBL16273691 0.85 CCR5 (0.54) NPC1RAB9ASMN1; SMN2NFKB1NFKB2
SCHEMBL17616609 0.84 NPC1 (0.57) NPC1RAB9ASMN1; SMN2CCR5ALDH1A1
SCHEMBL8544763 0.82 ALDH1A1 (0.55) NPC1RAB9ASMN1; SMN2CCR5ALDH1A1
SCHEMBL16920878 0.82 SMN1; SMN2 (0.55) NPC1RAB9ASMN1; SMN2NFKB1NFKB2
SCHEMBL20425117 0.82 CCR5 (0.58) NPC1RAB9ASMN1; SMN2CCR5ALDH1A1
SCHEMBL17616579 0.81 ATM (0.47) NPC1RAB9ACCR5ALDH1A1LMNA
SCHEMBL21747466 0.80 ALDH1A1 (0.52) NPC1RAB9ASMN1; SMN2CCR5ALDH1A1
SCHEMBL17616635 0.78 MAOB (0.52) NPC1RAB9ASMN1; SMN2CCR5ALDH1A1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9675072-B2 Tetrazolinone compound and application of same SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2017-06-13 US disclosed
US-9512090-B2 Tetrazolinone compound and use thereof SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2016-12-06 US disclosed
US-20160159755-A1 TETRAZOLINONE COMPOUND AND USE THEREOF SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2016-06-09 US disclosed
US-20160081340-A1 TETRAZOLINONE COMPOUND AND APPLICATION OF SAME SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2016-03-24 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 (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-20160159755-A1 TETRAZOLINONE COMPOUND AND USE THEREOF CYP1A1, CASP1, TCOF1 NPC1 3262/4885RAB9A 354/4885SMN1; SMN2 3877/4885
US-20160081340-A1 TETRAZOLINONE COMPOUND AND APPLICATION OF SAME CYP2E1, MT-CO2, CASP3 NPC1 2670/4885RAB9A 3212/4885SMN1; SMN2 2650/4885

“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.