SCHEMBL6838100

SCHEMBL6838100

S=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1

nearest known ligand 0.62

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LTC4S Q16873 1/20 0.62
ALDH1A1 P00352 14/20 0.60
RAB9A P51151 5/20 0.58
MAPT P10636 5/20 0.58
ALOX12 P18054 4/20 0.58
NPC1 O15118 2/20 0.58
KDM4E B2RXH2 1/20 0.58
SMN1; SMN2 Q16637 4/20 0.56
MEN1 O00255 4/20 0.56
KMT2A Q03164 4/20 0.56
HTT P42858 3/20 0.56
LMNA P02545 5/20 0.53
PKM P14618 1/20 0.52
PLA2G1B P04054 1/20 0.51
ATG4B Q9Y4P1 1/20 0.51
NPSR1 Q6W5P4 2/20 0.50
HPGD P15428 2/20 0.47
POLB P06746 1/20 0.47

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
SCHEMBL7074252 0.86 SMN1; SMN2 (0.69) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL30733304 0.86 SMN1; SMN2 (0.69) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL6847881 0.83 ALDH1A1 (0.55) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL6950122 0.81 ALDH1A1 (0.67) ALDH1A1RAB9AMAPTALOX12NPC1
SCHEMBL7224530 0.80 LTC4S (0.87) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL6847403 0.77 LTC4S (1.00) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL5888407 0.76 LTC4S (0.79) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL7220245 0.76 LTC4S (0.79) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL5888522 0.76 LTC4S (0.79) LTC4SALDH1A1RAB9AMAPTALOX12
SCHEMBL13885949 0.76 ALDH1A1 (0.68) LTC4SALDH1A1RAB9AMAPTNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6469034-B1 TREATMENT OF HIV INFECTION, INCLUDING MUTANT, DRUG-SENSITIVE, DRUG- RESISTANT, AND MULTI-DRUG RESISTANT STRAINS PARKER HUGHES INSTITUTE 2002-10-22 US claimed
US-20040171652-A1 Antiviral and spermicidal contraceptives; 2-thiourea pyridinyl derivative containing compositions PARKER HUGHES INSTITUTE 2004-09-02 US disclosed
US-6774139-B1 CONTRACEPTIVES PARKER HUGHES INSTITUTE 2004-08-10 US disclosed
US-20030125331-A1 Cyclohexenyl-ethyl-thiourea compounds and use PARKER HUGHES INSTITUTE 2003-07-03 US disclosed
US-6469034-B1 TREATMENT OF HIV INFECTION, INCLUDING MUTANT, DRUG-SENSITIVE, DRUG- RESISTANT, AND MULTI-DRUG RESISTANT STRAINS PARKER HUGHES INSTITUTE 2002-10-22 US disclosed
EP-1194149-A1 CYCLOHEXENYL-ETHYL-THIOUREA COMPOUNDS AND USE Parker Hughes Institute (US) 2002-04-10 EP disclosed
WO-2000078315-A1 CYCLOHEXENYL-ETHYL-THIOUREA COMPOUNDS AND USE PARKER HUGHES INSTITUTE (US) 2000-12-28 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 (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-20030125331-A1 Cyclohexenyl-ethyl-thiourea compounds and use TPMT, DNTT, BHMT LTC4S 1637/4885ALDH1A1 3359/4885RAB9A 3078/4885
US-20040171652-A1 Antiviral and spermicidal contraceptives; 2-thiourea pyridinyl derivative containing compositions ZP1, NASP, SAMHD1 LTC4S 1340/4885ALDH1A1 1417/4885RAB9A 4098/4885

“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.