SCHEMBL606891

SCHEMBL606891

CCC(C(=O)O)C(O)CBr

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.39
TSHR P16473 1/20 0.39
TDP1 Q9NUW8 2/20 0.37
CHRM1 P11229 1/20 0.37
AKR1A1 P14550 1/20 0.37
CHRM3 P20309 1/20 0.37
HTR2A P28223 1/20 0.37
HTR2C P28335 1/20 0.37
ADRA1A P35348 1/20 0.37
HRH1 P35367 1/20 0.37
DRD3 P35462 1/20 0.37
SLC6A3 Q01959 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
TP53 P04637 1/20 0.33
CA2 P00918 1/20 0.32
MAPK1 P28482 1/20 0.32
GPR84 Q9NQS5 3/20 0.31
SLC1A3 P43003 2/20 0.31
SLC1A2 P43004 2/20 0.31

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
SCHEMBL10774556 1.00 ALDH1A1 (0.39) ALDH1A1TSHRTDP1CHRM1AKR1A1
SCHEMBL7528470 1.00 ALDH1A1 (0.39) ALDH1A1TSHRTDP1CHRM1AKR1A1
SCHEMBL1405990 1.00 ALDH1A1 (0.39) ALDH1A1TSHRTDP1CHRM1AKR1A1
SCHEMBL687714 0.82 TDP1 (0.42) TDP1CHRM1AKR1A1CHRM3HTR2A
SCHEMBL3837519 0.82 TDP1 (0.42) TDP1CHRM1AKR1A1CHRM3HTR2A
SCHEMBL6235619 0.82 TDP1 (0.44) ALDH1A1TSHRTDP1CHRM1AKR1A1
SCHEMBL10780881 0.82 TDP1 (0.44) ALDH1A1TSHRTDP1CHRM1AKR1A1
SCHEMBL6243346 0.79 CA2 (0.45) TDP1CHRM1AKR1A1CHRM3HTR2A
SCHEMBL3064781 0.78 PDE4A (0.44) TDP1CHRM1AKR1A1CHRM3HTR2A
SCHEMBL3073651 0.78 PDE4A (0.44) TDP1CHRM1AKR1A1CHRM3HTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120041225-A1 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF VAIDYA NITEEN A (US) 2012-02-16 US claimed
EP-1981831-A2 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF Vaidya, Niteen A. (US) 2008-10-22 EP claimed
WO-2007092264-A2 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF VAIDYA NITEEN A (US) 2007-08-16 WO claimed
US-20070185346-A1 Kit for automated resolving agent selection and method thereof VAIDYA NITEEN A 2007-08-09 US claimed
US-20120041225-A1 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF VAIDYA NITEEN A (US) 2012-02-16 US disclosed
EP-1537222-B1 ENZYMATIC PROCESSES FOR THE PRODUCTION OF 4-SUBSTITUTED 3-HYDROXYBUTYRIC ACID DERIVATIVES CODEXIS INC (US) 2011-03-09 EP disclosed
WO-2009070822-A2 RECOMBINANT PICHIA PASTORIS CELL ANGEWANDTE BIOKATALYSE KOMPETENZZENTRUM GMBH (AT) 2009-06-11 WO disclosed
EP-1981831-A2 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF Vaidya, Niteen A. (US) 2008-10-22 EP disclosed
WO-2007092264-A2 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF VAIDYA NITEEN A (US) 2007-08-16 WO disclosed
US-20070185346-A1 Kit for automated resolving agent selection and method thereof VAIDYA NITEEN A 2007-08-09 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-20120041225-A1 KIT FOR AUTOMATED RESOLVING AGENT SELECTION AND METHOD THEREOF ACKR3, KIT, C3AR1 ALDH1A1 1235/4885TSHR 3712/4885TDP1 2863/4885

“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.