SCHEMBL9996101

SCHEMBL9996101

c1ccc2cc(C3(Cn4cncn4)OCCO3)ccc2c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.44
POLB P06746 1/20 0.44
HSP90AA1 P07900 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
GAA P10253 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CYP3A4 P08684 7/20 0.39
CYP2C9 P11712 5/20 0.39
CYP1A2 P05177 4/20 0.39
CYP2C19 P33261 4/20 0.39
CYP2D6 P10635 3/20 0.39
THRB P10828 1/20 0.39
TSHR P16473 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
MAPK1 P28482 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CYP19A1 P11511 2/20 0.37
LMNA P02545 2/20 0.35
MAPT P10636 2/20 0.35
KDM4E B2RXH2 1/20 0.35

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
SCHEMBL11544947 0.95 HPGD (0.43) HPGDPOLBHSP90AA1NPSR1GAA
SCHEMBL9729882 0.84 GAA (0.51) HSP90AA1NPSR1GAAHSD17B10CYP3A4
Hydrochloric Acid SCHEMBL410056 0.82 GAA (0.50) HSP90AA1NPSR1GAAHSD17B10CYP3A4
SCHEMBL9457977 0.81 KDM4E (0.46) HSP90AA1NPSR1GAAHSD17B10CYP3A4
SCHEMBL11541387 0.81 CYP3A4 (0.41) HPGDHSP90AA1NPSR1GAAHSD17B10
SCHEMBL11545358 0.81 SLC6A4 (0.53) HSP90AA1NPSR1GAAHSD17B10CYP3A4
SCHEMBL11542064 0.80 CYP3A4 (0.48) HPGDHSP90AA1NPSR1GAAHSD17B10
SCHEMBL15763349 0.80 GAA (0.40) HSP90AA1NPSR1GAAHSD17B10CYP3A4
SCHEMBL11546453 0.80 HSP90AA1 (0.47) POLBHSP90AA1NPSR1GAAHSD17B10
SCHEMBL15763348 0.80 LMNA (0.48) HSP90AA1NPSR1GAAHSD17B10CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110319459-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System OSTA BIOTECHNOLOGIES (CA) 2011-12-29 US claimed
US-20140155445-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System QUEEN'S UNIVERSITY AT KINGSTON (CA) 2014-06-05 US disclosed
US-20140155445-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System QUEEN'S UNIVERSITY AT KINGSTON (CA) 2014-06-05 US disclosed
US-20140155445-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System QUEEN'S UNIVERSITY AT KINGSTON (CA) 2014-06-05 US disclosed
US-20110319459-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System OSTA BIOTECHNOLOGIES (CA) 2011-12-29 US disclosed
US-20110319459-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System OSTA BIOTECHNOLOGIES (CA) 2011-12-29 US disclosed
US-20110319459-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System OSTA BIOTECHNOLOGIES (CA) 2011-12-29 US disclosed
US-4160838-A FUNGICIDES, BACTERICIDES JANSSEN PHARMACEUTICA N.V. (BE) 1979-07-10 US disclosed
US-4079062-A ANTIMICROBIAL, PLANT GROWTH REGULATORS; 1-(B-ARYL)ETHYL-1H-1,2,4-TRIAZOLE KETALS JANSSEN PHARMACEUTICA N.V. (BE) 1978-03-14 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 (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-20110319459-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System TXNRD2, HMOX1, HMOX2 HPGD 14/4885POLB 823/4885HSP90AA1 465/4885
US-20140155445-A1 Compounds and Methods for Treating Cancer and Diseases of the Central Nervous System HMOX1, HMOX2, CYC1 HPGD 22/4885POLB 643/4885HSP90AA1 313/4885

“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.