SCHEMBL404723

SCHEMBL404723

Cc1cc(F)c(N)c(C#N)c1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 1/20 0.45
ADRB1 P08588 1/20 0.45
KHK P50053 1/20 0.39
CYP11B1 P15538 4/20 0.37
CYP11B2 P19099 4/20 0.37
TRPV4 Q9HBA0 2/20 0.36
XDH P47989 1/20 0.36
ALDH1A1 P00352 2/20 0.33
EGLN2 Q96KS0 2/20 0.33
TSHR P16473 1/20 0.33
MAPT P10636 1/20 0.33
XBP1 P17861 1/20 0.33
HTT P42858 1/20 0.33
AR P10275 1/20 0.33
KDM4E B2RXH2 1/20 0.32
USP2 O75604 1/20 0.32
DHODH Q02127 1/20 0.32
KMT2A Q03164 1/20 0.32

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
SCHEMBL9475769 0.84 XDH (0.41) ADRB2ADRB1XDHALDH1A1TSHR
Nitrogen SCHEMBL28154834 0.82 XDH (0.40) ADRB2ADRB1XDHALDH1A1TSHR
Hydrochloric Acid SCHEMBL28042811 0.82 XDH (0.40) ADRB2ADRB1XDHALDH1A1TSHR
SCHEMBL16727104 0.79 KDM4E (0.34) ALDH1A1TSHRKDM4E
SCHEMBL14033196 0.78 TRPV4 (0.39) KHKCYP11B1CYP11B2TRPV4ALDH1A1
SCHEMBL6589859 0.78 KDM4E (0.41) XDHALDH1A1TSHRMAPTXBP1
SCHEMBL405549 0.78 TRPV4 (0.39) KHKCYP11B1CYP11B2TRPV4ALDH1A1
SCHEMBL2652439 0.78 ADRB2 (0.44) ADRB2ADRB1KHKCYP11B1CYP11B2
SCHEMBL20670581 0.77 XDH (0.53) ADRB2ADRB1XDHALDH1A1TSHR
SCHEMBL27558711 0.77 TRPV4 (0.38) TRPV4XDHALDH1A1TSHRMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10654852-B2 Antibiotics and methods of using same THE BROAD INSTITUTE, INC. (US) 2020-05-19 US disclosed
US-20190240203-A1 NOVEL ANTIBIOTICS AND METHODS OF USING SAME THE BROAD INSTITUTE, INC. (US) 2019-08-08 US disclosed
WO-2018075871-A1 NOVEL ANTIBIOTICS AND METHODS OF USING SAME THE BROAD INSTITUTE, INC. (US) 2018-04-26 WO disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 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 (4 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-20190240203-A1 NOVEL ANTIBIOTICS AND METHODS OF USING SAME NRDC, TLR6, PEPD ADRB2 3897/4885ADRB1 3174/4885KHK 1887/4885
US-10654852-B2 Antibiotics and methods of using same NRDC, PEPD, TREH ADRB2 3992/4885ADRB1 3292/4885KHK 1055/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 ADRB2 571/4885ADRB1 625/4885KHK 2747/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 ADRB2 571/4885ADRB1 625/4885KHK 2747/4885

“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.