SCHEMBL13406403

SCHEMBL13406403

O=C(O)C1CCCCNCC1

nearest known ligand 0.77

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.77
GABRP O00591 1/20 0.77
GABRD O14764 1/20 0.77
GABRA1 P14867 1/20 0.77
GABRB1 P18505 1/20 0.77
GABRG2 P18507 1/20 0.77
GABRB3 P28472 1/20 0.77
GABRA5 P31644 1/20 0.77
GABRA3 P34903 1/20 0.77
GABRA2 P47869 1/20 0.77
GABRB2 P47870 1/20 0.77
GABRA4 P48169 1/20 0.77
GABRE P78334 1/20 0.77
PMP22 Q01453 1/20 0.77
GABRA6 Q16445 1/20 0.77
GABRG1 Q8N1C3 1/20 0.77
GABRG3 Q99928 1/20 0.77
GABRQ Q9UN88 1/20 0.77
SLC6A1 P30531 2/20 0.59
SLC6A11 P48066 1/20 0.59

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
SCHEMBL29176774 0.93 TSHR (0.65) TSHRGABRPGABRDGABRA1GABRB1
SCHEMBL13406400 0.93 TSHR (0.81) TSHRGABRPGABRDGABRA1GABRB1
SCHEMBL444522 0.93 TSHR (0.81) TSHRGABRPGABRDGABRA1GABRB1
SCHEMBL28415725 0.93 TSHR (0.65) TSHRGABRPGABRDGABRA1GABRB1
SCHEMBL13406399 0.93 TSHR (0.81) TSHRGABRPGABRDGABRA1GABRB1
SCHEMBL20504361 0.93 TSHR (0.65) TSHRGABRPGABRDGABRA1GABRB1
Hydrochloric Acid SCHEMBL12471116 0.91 TSHR (0.77) TSHRGABRPGABRDGABRA1GABRB1
SCHEMBL13406402 0.88 SLC6A1 (0.74) TSHRGABRPGABRDGABRA1GABRB1
Isonipecotic Acid SCHEMBL104297 0.88
Isonipecotic Acid SCHEMBL2027408 0.88 TSHR (1.00) TSHRGABRPGABRDGABRA1GABRB1

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
CN-102656179-A Bufalin derivatives, pharmaceutical compositions and uses thereof SUZHOU NEUPHARMA CO LTD 2012-09-05 CN claimed
EP-4712961-A2 KRAS G12S AND G12C INHIBITORS Mirati Therapeutics, Inc. (US) 2026-03-25 EP disclosed
WO-2024238633-A2 KRAS G12S AND G12C INHIBITORS Mirati Therapeutics, Inc. (US) 2024-11-21 WO disclosed
CN-102656179-A Bufalin derivatives, pharmaceutical compositions and uses thereof SUZHOU NEUPHARMA CO LTD 2012-09-05 CN disclosed
US-7700591-B2 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK & CO., INC. (US) 2010-04-20 US disclosed
US-7700591-B2 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK & CO., INC. (US) 2010-04-20 US disclosed
EP-1615699-B1 BENZOXAZINYL-AMIDOCYCLOPENTYL-HETEROCYCLIC MODULATORS OF CHEMOKINE RECEPTORS MERCK SHARP & DOHME (US) 2010-03-24 EP disclosed
US-20070238723-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors GOBLE STEPHEN D 2007-10-11 US disclosed
US-20070238723-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors GOBLE STEPHEN D 2007-10-11 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 (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-20070238723-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors CCR1, CCR2, CCRL2 TSHR 501/4885GABRP 1485/4885GABRD 803/4885

“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.