SCHEMBL558326

SCHEMBL558326

O=C(NC(c1ccc2c(c1)OCO2)C1CCCC1)c1cc2ccccc2o1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HPGD P15428 1/20 0.55
▸ RAB9A P51151 5/20 0.54
▸ MAPT P10636 5/20 0.52
▸ SMN1; SMN2 Q16637 5/20 0.52
▸ MEN1 O00255 4/20 0.52
▸ KMT2A Q03164 4/20 0.52
▸ NPC1 O15118 3/20 0.52
▸ NFKB1 P19838 2/20 0.52
▸ NFKB2 Q00653 2/20 0.52
▸ RELA Q04206 2/20 0.52
▸ KDM4E B2RXH2 3/20 0.52
▸ POLB P06746 3/20 0.52
▸ TDP1 Q9NUW8 2/20 0.52
▸ GLA P06280 1/20 0.52
▸ APEX1 P27695 1/20 0.52
▸ CTSS P25774 1/20 0.49
▸ ALDH1A1 P00352 3/20 0.48
▸ BLM P54132 1/20 0.48
▸ LMNA P02545 1/20 0.47
▸ THRB P10828 1/20 0.47

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
SCHEMBL19387376 0.69 ALDH1A1 (0.76) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL14096099 0.69 HPGD (0.80) HPGDMAPTSMN1; SMN2MEN1KMT2A
SCHEMBL18180599 0.69 NPC1 (1.00) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL10073059 0.67 HPGD (0.64) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL11687560 0.65 MAPT (0.62) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL1238797 0.64 HPGD (0.44) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL28275043 0.64 ALDH1A1 (1.00) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL4199720 0.64 TAS1R3 (1.00) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL28275041 0.64 ALDH1A1 (1.00) HPGDRAB9AMAPTSMN1; SMN2MEN1
SCHEMBL6084166 0.63 RAB9A (0.78) HPGDRAB9AMAPTSMN1; SMN2NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120035179-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2012-02-09 — — 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 (1 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-20120035179-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS ABCB11, ABCB1, ABCC5 HPGD 1656/4885RAB9A 672/4885MAPT 2703/4885

“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.

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