SCHEMBL20111997

SCHEMBL20111997

c1cnc2[nH]cc(N3CCNCC3)c2c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 3/20 0.51
NCF1 P14598 2/20 0.51
ADRB2 P07550 1/20 0.51
HTR2C P28335 1/20 0.51
SLC6A4 P31645 1/20 0.51
ROCK2 O75116 1/20 0.50
ROCK1 Q13464 1/20 0.50
CDC42BPB Q9Y5S2 1/20 0.50
MAPT P10636 1/20 0.48
AXL P30530 1/20 0.47
HTR7 P34969 3/20 0.47
HTR1A P08908 2/20 0.47
DRD2 P14416 1/20 0.47
DRD4 P21917 1/20 0.47
DRD3 P35462 1/20 0.47
PLD1 Q13393 1/20 0.46
GPR84 Q9NQS5 1/20 0.46
KDM4E B2RXH2 1/20 0.46
ALDH1A1 P00352 1/20 0.46
CCND1 P24385 1/20 0.45

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
SCHEMBL4063061 0.86 CCNT1 (0.58) HTR2AROCK2ROCK1CDC42BPBAXL
SCHEMBL4053205 0.79 AXL (0.45) HTR2AHTR2CAXLHTR7HTR1A
SCHEMBL21714505 0.79 DRD4 (0.46) HTR2AHTR2CAXLHTR7HTR1A
SCHEMBL27328127 0.77 KMT2A (0.41) HTR2AHTR2CAXLHTR7HTR1A
SCHEMBL4752641 0.77 KDR (0.51) HTR2ANCF1ADRB2HTR2CSLC6A4
SCHEMBL2799562 0.76 AKT2 (0.67) NCF1ADRB2HTR2CROCK2ROCK1
SCHEMBL3616034 0.75 HTR2A (0.59) HTR2ANCF1ADRB2HTR2CSLC6A4
Hydrochloric Acid SCHEMBL2800609 0.75 AKT2 (0.65) NCF1ADRB2HTR2CROCK2ROCK1
SCHEMBL5917818 0.75 DRD4 (0.71) HTR2AHTR2CHTR7HTR1ADRD2
SCHEMBL27062792 0.74 CDK2 (0.82) ROCK2

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
US-10961238-B2 Modulators of hedgehog (Hh) signaling pathway E-THERAPEUTICS PLC (GB) 2021-03-30 US disclosed
US-10961238-B2 Modulators of hedgehog (Hh) signaling pathway E-THERAPEUTICS PLC (GB) 2021-03-30 US disclosed
US-20200055847-A1 MODULATORS OF HEDGEHOG (HH) SIGNALLING PATHWAY E-THERAPEUTICS PLC (GB) 2020-02-20 US disclosed
US-20200055847-A1 MODULATORS OF HEDGEHOG (HH) SIGNALLING PATHWAY E-THERAPEUTICS PLC (GB) 2020-02-20 US disclosed
WO-2019043372-A1 SUBSTITUTES SULFONYL AZACYCLES AS MODULATORS OF HEDGEHOG (HH) SIGNALLING PATHWAY E-THERAPEUTICS PLC (GB) 2019-03-07 WO disclosed
WO-2018078360-A1 MODULATORS OF HEDGEHOG (HH) SIGNALLING PATHWAY E-THERAPEUTICS PLC (GB) 2018-05-03 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 (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-10961238-B2 Modulators of hedgehog (Hh) signaling pathway SHH, GLI1, SMO HTR2A 3528/4885NCF1 1065/4885ADRB2 2532/4885
US-20200055847-A1 MODULATORS OF HEDGEHOG (HH) SIGNALLING PATHWAY SHH, GLI1, SMO HTR2A 3528/4885NCF1 1022/4885ADRB2 2521/4885

“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.