Butane

Butane

SCHEMBL3248202

CC(C#N)C(=O)O.CCCC

nearest known ligand 0.40

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.39
HDAC2 Q92769 2/20 0.39
CHRM1 P11229 1/20 0.39
AKR1A1 P14550 1/20 0.39
CHRM3 P20309 1/20 0.39
HTR2A P28223 1/20 0.39
HTR2C P28335 1/20 0.39
ADRA1A P35348 1/20 0.39
HRH1 P35367 1/20 0.39
DRD3 P35462 1/20 0.39
SLC6A3 Q01959 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
TP53 P04637 1/20 0.35
ACE2 Q9BYF1 1/20 0.33
CA2 P00918 1/20 0.33
MAPK1 P28482 1/20 0.33
GPR84 Q9NQS5 3/20 0.32
FFAR1 O14842 1/20 0.32
FFAR3 O14843 1/20 0.32
HDAC3 O15379 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
SCHEMBL9497647 0.89
SCHEMBL185750 0.89
SCHEMBL9494396 0.89
SCHEMBL28061636 0.87
SCHEMBL27823959 0.87
Hydrochloric Acid SCHEMBL10640358 0.87
SCHEMBL28823468 0.87
SCHEMBL28061662 0.87
SCHEMBL3718632 0.83 TP53 (0.33) TP53TSHRMCL1
Cyclohexane SCHEMBL28389512 0.82 TP53 (0.36) TP53TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2099762-B1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN PHARMACEUTICA NV (BE) 2010-05-12 EP claimed
US-20100069366-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN-CILAG (NJ) 2010-03-18 US claimed
EP-2099762-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 2009-09-16 EP claimed
WO-2008068266-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 2008-06-12 WO claimed
EP-2099762-B1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN PHARMACEUTICA NV (BE) 2010-05-12 EP disclosed
US-20100069366-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN-CILAG (NJ) 2010-03-18 US disclosed
EP-2099762-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 2009-09-16 EP disclosed
WO-2008068266-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 2008-06-12 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 (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-20100069366-A1 ANTIBACTERIAL QUINOLINE DERIVATIVES NQO2, NDUFB5, NDUFB7 HDAC1 1207/4885HDAC2 2193/4885CHRM1 1005/4885

“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.