SCHEMBL3193217

SCHEMBL3193217

CN(C)CCCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 14/20 1.00
▸ ADRA2A P08913 1/20 0.68
▸ ADRA1D P25100 1/20 0.68
▸ ALDH1A1 P00352 2/20 0.51
▸ NPC1 O15118 1/20 0.51
▸ HPGD P15428 1/20 0.51
▸ RAB9A P51151 1/20 0.51
▸ CYP1A2 P05177 1/20 0.48
▸ CYP2D6 P10635 1/20 0.48
▸ CYP2C19 P33261 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
SCHEMBL3193177 0.95 HRH3 (1.00) HRH3ADRA2AADRA1DALDH1A1NPC1
SCHEMBL3216464 0.86 HRH3 (0.75) HRH3ADRA2AADRA1DCYP1A2CYP2D6
SCHEMBL3204160 0.82 HRH3 (0.71) HRH3ALDH1A1NPC1HPGDRAB9A
SCHEMBL3202814 0.82 HRH3 (1.00) HRH3ADRA2AADRA1DCYP1A2CYP2D6
SCHEMBL3192205 0.82 HRH3 (1.00) HRH3ADRA2AADRA1DCYP1A2CYP2D6
Dispyrin SCHEMBL3216423 0.81 HRH3 (1.00) HRH3ADRA2AADRA1DCYP1A2CYP2D6
SCHEMBL3190620 0.80 HRH3 (0.74) HRH3ADRA2AADRA1DCYP1A2CYP2D6
SCHEMBL3208449 0.80 HRH3 (1.00) HRH3ADRA2AADRA1DNPC1RAB9A
SCHEMBL3208696 0.80 HRH3 (1.00) HRH3
SCHEMBL3193150 0.76 HRH3 (1.00) HRH3ADRA2AADRA1DCYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100035929-A1 UNNATURAL DISPYRIN ANALOGUES, PREPARATION AND USES THEREOF VANDERBILT UNIVERSITY 2010-02-11 — — US disclosed
US-20100035929-A1 UNNATURAL DISPYRIN ANALOGUES, PREPARATION AND USES THEREOF VANDERBILT UNIVERSITY 2010-02-11 — — US disclosed
WO-2009152071-A1 UNNATURAL DISPYRIN ANALOGUES, PREPARATION AND USES THEREOF VANDERBILT UNIVERSITY (US) 2009-12-17 — — 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 (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-20100035929-A1 UNNATURAL DISPYRIN ANALOGUES, PREPARATION AND USES THEREOF HRH3, HRH4, HRH1 HRH3 1/4885ADRA2A 252/4885ADRA1D 437/4885

“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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