Hexane

Hexane

SCHEMBL5467271

CCC(=O)O.CCCCCC.c1ccncc1

nearest known ligand 0.46

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 1/20 0.46
FFAR3 O14843 1/20 0.46
GPR84 Q9NQS5 7/20 0.44
PPARG P37231 7/20 0.44
PPARD Q03181 7/20 0.44
PPARA Q07869 7/20 0.44
HDAC11 Q96DB2 5/20 0.44
TSHR P16473 5/20 0.44
PTPN1 P18031 3/20 0.44
TDP1 Q9NUW8 3/20 0.44
ALDH1A1 P00352 2/20 0.44
TLR2 O60603 2/20 0.44
FABP4 P15090 2/20 0.44
SLC22A6 Q4U2R8 1/20 0.44
SLC22A8 Q8TCC7 1/20 0.44
MEN1 O00255 1/20 0.44
ESR1 P03372 1/20 0.44
ALOX15 P16050 1/20 0.44
PDE4A P27815 1/20 0.44
KMT2A Q03164 1/20 0.44

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
Pyridine SCHEMBL4661612 0.91 FFAR3 (0.56) FFAR3TSHRTDP1ALDH1A1MEN1
Hexane SCHEMBL918202 0.88 TSHR (0.43) AKR1B1GPR84PPARGPPARDPPARA
Pyridine SCHEMBL5444308 0.88 FFAR3 (0.53) FFAR3TSHRTDP1ALDH1A1MEN1
Pyridine SCHEMBL27833649 0.88 FFAR3 (0.53) FFAR3TSHRTDP1ALDH1A1MEN1
Hexanoate SCHEMBL2540284 0.87 AKR1B1 (0.67) AKR1B1GPR84PPARGPPARDPPARA
Hexanoate SCHEMBL15874538 0.87 AKR1B1 (0.67) AKR1B1GPR84PPARGPPARDPPARA
Pyridine SCHEMBL28643892 0.86 FFAR3 (0.50) FFAR3TSHRTDP1ALDH1A1MEN1
Heptanoate SCHEMBL5875391 0.85 GPR84 (0.68) AKR1B1GPR84PPARGPPARDPPARA
Palmitic Acid SCHEMBL28929234 0.85 GPR84 (0.68) AKR1B1GPR84PPARGPPARDPPARA
Dodecanoate SCHEMBL8469468 0.85 GPR84 (0.68) AKR1B1GPR84PPARGPPARDPPARA

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-20070082918-A1 NEUROLOGICALLY ACTIVE COMPOUNDS AND COMPOUNDS WITH MULTIPLE ACTIVITIES NAFTCHI N E 2007-04-12 US disclosed
US-7109329-B2 Neurologically active compounds and compounds with multiple activities NAFTCHI N ERIC 2006-09-19 US disclosed
US-20040092536-A1 Neurologically active compounds and compounds with multiple activities NAFTCHI N ERIC (US) 2004-05-13 US disclosed
US-6413962-B1 ANESTHESIA AND TEMPERATURES REDUCTION; ALPHA-ADRENOCEPTOR AGONIST; RESTORATIVE TO CENTRAL NERVOUS SYSTEM, ESPECIALLY MOTOR AND SENSORY FUNCTIONAL LOSSES FROM TRAMATIC SPINAL CORD INJURIES; ANTISPASTICS; NONSEDATIVE; SIDE EFFECT REDUCTION NAFTCHI N ERIC (US) 2002-07-02 US disclosed
US-5958933-A HAVING A GUANIDINO GROUP ALIPHATICALLY LINKED TO A XANTHINE GROUP, ADRENERGIC STIMULANTS NAFTCHI N ERIC (US) 1999-09-28 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-20040092536-A1 Neurologically active compounds and compounds with multiple activities ACHE, GRIN2A, GRIK2 AKR1B1 3219/4885FFAR3 4695/4885GPR84 2320/4885
US-20070082918-A1 NEUROLOGICALLY ACTIVE COMPOUNDS AND COMPOUNDS WITH MULTIPLE ACTIVITIES ADRB2, ADRB1, CHRNA7 AKR1B1 1441/4885FFAR3 1208/4885GPR84 117/4885

“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.