SCHEMBL1680431

SCHEMBL1680431

Nc1nc(CCF)ccc1C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAPRT Q6XQN6 1/20 0.41
GABRP O00591 3/20 0.40
GABRD O14764 3/20 0.40
GABRA1 P14867 3/20 0.40
GABRB1 P18505 3/20 0.40
GABRG2 P18507 3/20 0.40
GABRB3 P28472 3/20 0.40
GABRA5 P31644 3/20 0.40
GABRA3 P34903 3/20 0.40
GABRA2 P47869 3/20 0.40
GABRB2 P47870 3/20 0.40
GABRA4 P48169 3/20 0.40
GABRE P78334 3/20 0.40
GABRA6 Q16445 3/20 0.40
GABRG1 Q8N1C3 3/20 0.40
GABRG3 Q99928 3/20 0.40
GABRQ Q9UN88 3/20 0.40
PIM1 P11309 1/20 0.37
CYP1A2 P05177 2/20 0.34
KDM4E B2RXH2 5/20 0.34

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
SCHEMBL4922043 0.84 NAPRT (0.42) NAPRTGABRPGABRDGABRA1GABRB1
SCHEMBL1681059 0.81 ALDH1A1 (0.41) KDM4EALDH1A1MAPTGAAHPGD
SCHEMBL31481097 0.80 GABRP (0.59) NAPRTGABRPGABRDGABRA1GABRB1
SCHEMBL1680557 0.79 KDM5A (0.40) NAPRTGABRPGABRDGABRA1GABRB1
SCHEMBL10718195 0.79 GABRP (0.54) NAPRTGABRPGABRDGABRA1GABRB1
SCHEMBL28606644 0.75 TSHR (0.47) NAPRTGABRPGABRDGABRA1GABRB1
SCHEMBL921607 0.75 GABRP (0.42) NAPRTGABRPGABRDGABRA1GABRB1
SCHEMBL4438257 0.73 KIF11 (0.46) NAPRT
SCHEMBL4929767 0.72 KLK7 (0.42) KDM4EALDH1A1MAPTCYP2C19KDM4A
SCHEMBL1680308 0.72 GABRP (0.44) NAPRTGABRPGABRDGABRA1GABRB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-09-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
EP-1782811-A1 NOVEL ANTIMALARIA AGENT CONTAINING HETEROCYCLIC COMPOUND Eisai R&D Management Co., Ltd. (JP) 2007-05-09 EP disclosed
EP-1669348-A1 NOVEL ANTIFUNGAL AGENT COMPRISING HETEROCYCLIC COMPOUND Eisai Co., Ltd. (JP) 2006-06-14 EP 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 (3 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-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND ERG28, CYP51A1, XPO1 NAPRT 1533/4885GABRP 2017/4885GABRD 3749/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD NAPRT 2080/4885GABRP 4320/4885GABRD 4831/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 NAPRT 1455/4885GABRP 2375/4885GABRD 3990/4885

“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.