SCHEMBL4377744

SCHEMBL4377744

CC[C@H](Nc1nc(N)nc(NCCc2cccc(C(F)(F)F)c2)n1)c1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR7 P34969 7/20 0.53
HTR2C P28335 4/20 0.45
APP P05067 2/20 0.45
ADRA1D P25100 2/20 0.45
ADRA1A P35348 2/20 0.45
ADRA1B P35368 2/20 0.45
HTR6 P50406 2/20 0.45
FFAR1 O14842 1/20 0.44
FFAR4 Q5NUL3 1/20 0.44
TLR8 Q9NR97 1/20 0.40
TLR7 Q9NYK1 1/20 0.40
CYP2D6 P10635 2/20 0.40
TP53 P04637 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
TSHR P16473 1/20 0.40
CYP2C19 P33261 1/20 0.40
SIGMAR1 Q99720 1/20 0.40
ROCK1 Q13464 1/20 0.39
MEN1 O00255 1/20 0.39

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
SCHEMBL4381237 0.89 HTR7 (0.67) HTR7HTR2CAPPADRA1DADRA1A
SCHEMBL4375784 0.87 HTR7 (0.61) HTR7HTR2CAPPADRA1DADRA1A
SCHEMBL4377789 0.86 HTR7 (0.65) HTR7HTR2CAPPADRA1DADRA1A
SCHEMBL4373005 0.85 HTR7 (0.53) HTR7HTR2CAPPADRA1DADRA1A
SCHEMBL4373031 0.83 HTR7 (0.53) HTR7HTR2CAPPADRA1DADRA1A
SCHEMBL4382655 0.81 HTR7 (0.71) HTR7HTR2CADRA1DADRA1AADRA1B
SCHEMBL4372790 0.81 HTR7 (0.50) HTR7HTR2CADRA1DADRA1AADRA1B
SCHEMBL4373173 0.80 HTR7 (0.57) HTR7HTR2CAPPADRA1DADRA1A
SCHEMBL4375473 0.79 HTR7 (0.56) HTR7HTR2CADRA1DADRA1AADRA1B
SCHEMBL4374439 0.77 HTR7 (0.53) HTR7HTR2CADRA1DADRA1AADRA1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1280781-B1 5-HT 7 RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2009-11-18 EP claimed
US-6630469-B2 Amino-pyrimidine and amino-triazine derivatives having 5-HT7 antagonist activity for the treatment of sleeping disorders, depression, schizophrenia, anxiety, obsessive compulsive disorders, cicadian rhythm disorders and hypertension BRISTOL-MYERS SQUIBB COMPANY 2003-10-07 US claimed
US-20020032199-A1 5-HT7 receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2002-03-14 US claimed
EP-1280781-B1 5-HT 7 RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2009-11-18 EP disclosed
US-6630469-B2 Amino-pyrimidine and amino-triazine derivatives having 5-HT7 antagonist activity for the treatment of sleeping disorders, depression, schizophrenia, anxiety, obsessive compulsive disorders, cicadian rhythm disorders and hypertension BRISTOL-MYERS SQUIBB COMPANY 2003-10-07 US disclosed
US-20020032199-A1 5-HT7 receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2002-03-14 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-20020032199-A1 5-HT7 receptor antagonists HTR7, HTR5A, HTR1A HTR7 1/4885HTR2C 4/4885APP 2310/4885

“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.