lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: SXLKSZQOUGOJGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed/noncompetitive inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 599.82, ALogP 7.81, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Activity against low affinity Angiotensin II receptor, type 2 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1CCCCC1)CC2
InChIKey: QHWSFZBBZXHNKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.47, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccn1)CC2
InChIKey: CETJXLHSMTXXPG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1761 nM (pChEMBL 5.75)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccnc1)CC2
InChIKey: PJAYESDXFUNVMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccsc1)CC2
InChIKey: IWTNZBURNLPQET-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 327.45, ALogP 2.68, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1Cl)CC2
InChIKey: ZZGMDVZBHCTYDZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 355.87, ALogP 3.27, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: KEDOVCNKPNVSAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: CEZQZTCBEIVYHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.45, ALogP 3.18, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FBOHFXXSWQUWPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 349.48, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HQFIBOUMMLVIND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.51, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CCCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IEYSZWAZVZLXMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.53, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: QDBGJDVAAFHJJT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.56, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)C1CCCC1)CC2
InChIKey: KBBASJSNJUAETB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.54, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: MLVHNSLPGKIYBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.52, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2
InChIKey: CYUOYAHXHKYGLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 423.56, ALogP 4.3, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2
InChIKey: OPXFEIJQXDAPEU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1F)CC2
InChIKey: GOCDZUODHAZKGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.51, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1Cl)CC2
InChIKey: WQORCLHRRWRFRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZSYIYUSNUHKATO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.55, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2
InChIKey: JOQDUMOMWHMJQQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 24805 nM (pChEMBL 4.610000133514404)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KSPKRQXUKZRGJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.58, ALogP 4.82, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: VZIPEFHBXCQMEJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 5945 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(Cl)c1)c1cccc(Cl)c1)CC2
InChIKey: ZSGHKNFFVYSPKO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1F)c1ccccc1F)CC2
InChIKey: GPNRKVNAMNPYNQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(F)c1)c1cccc(F)c1)CC2
InChIKey: YZNPTLIZBFIOBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3187 nM (pChEMBL 5.5)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: YROLXDODAUVJLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCc3ccccc31)CC2
InChIKey: FSQXIBWOJFQYMW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.52, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21
InChIKey: ZIXQUQCWRLXDRC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(F)c31)CC2
InChIKey: BMBYGEWAZCUDPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(F)cc31)CC2
InChIKey: QALXNWGBEHNMHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(F)cccc31)CC2
InChIKey: YTTZUCWHSUQLJS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(Cl)c31)CC2
InChIKey: LUTRYIHVLIPQAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(Cl)cc31)CC2
InChIKey: NPIDMNLGLLNKTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(Cl)cccc31)CC2
InChIKey: PHIUGKIKOMWSRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 130.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(Cl)cc21
InChIKey: FIWWFDLSIXYQPE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.99, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(F)cc21
InChIKey: CSIRVBQGCZSQNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.53, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2cc(Cl)c(Cl)cc21
InChIKey: GAXICRLQZFWIKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.43, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by fluorogenic assay
Measurement: IC50 > 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.98, ALogP 0.71, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1
InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by fluorogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.99, ALogP 1.53, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: GTOCVTGKLQYQMQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: HXMSGYRSZQMYBZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: VQMKNQCYRARFEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: SKNMBSOAQOXCLB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.98, ALogP 4.86, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(C#N)cc2n1
InChIKey: LPJXWMSBQMJCDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 456.55, ALogP 4.08, HBA 6, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: LFEZDWBBQLHEMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 565.59, ALogP 7.95, HBA 4, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)c(F)ccc2n1
InChIKey: PKJLFLQAZPNLIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: SHPCYESCSNRVRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: XJPPJJAODBUHAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VAVZXPZGWYPIMQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)N[C@H]2CCC[C@H]3CC[C@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-BTFPBAQTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 231.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CC[C@H]2CCC[C@H]21
InChIKey: NSAIVORPWCLAMZ-KXUCPTDWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.31, ALogP 0.06, HBA 3, HBD 2, PSA 72.35, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.45, ALogP 5.16, HBA 7, HBD 1, PSA 73.65, QED 0.45
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: QIXBOOVPFRZHQQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: ZHJLERMYNKCYGH-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-MCA as substrate after 30 mins by fluorometry
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.5, ALogP 0.98, HBA 7, HBD 1, PSA 81.96, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc1
InChIKey: IQCXFICIUMLNPY-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: GRWWMWQTKFKHLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by [32P]ATP-competitive radioassay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.47, ALogP 3.98, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(CCc2ccc(F)cc2)cn1
InChIKey: PABZJFZRAJANGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.4, ALogP 3.98, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(CCc2ccc(F)cc2)nc1
InChIKey: STAZSACUQPAKDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.4, ALogP 3.98, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(/C=C/c2ccc(F)cc2)cn1
InChIKey: BPSGUTHNLYFYMX-OWOJBTEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(/C=C/c2ccc(F)cc2)nc1
InChIKey: VJDPPNNCFURYHW-FPYGCLRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)nc1)c1cccc(F)c1
InChIKey: GEDVVWSAYINLFO-RMKNXTFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)nc1)c1ccccc1F
InChIKey: HCQGGYRWBPHDIG-JXMROGBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2)nc1
InChIKey: ANNXZFGXMGNRDN-DHZHZOJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 339.39, ALogP 4.22, HBA 3, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccccc2F)nc1)c1ccccc1F
InChIKey: AMJJFRAHQZYBJE-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2cccc(F)c2)nc1)c1ccccc1F
InChIKey: NHBSENMOHAEDAT-CMDGGOBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccncc2)nc1)c1ccccc1F
InChIKey: QALZHYNSPGJGIB-AATRIKPKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.38, ALogP 3.62, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2F)nc1)c1ccccc1F
InChIKey: PNIRAOQLYCRNSM-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 375.37, ALogP 4.5, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2Cl)nc1)c1ccccc1F
InChIKey: AGNKOCOPBGDROC-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.83, ALogP 5.02, HBA 3, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1
InChIKey: XRIYQJQTBYCRKS-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.41, ALogP 4.67, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): N#Cc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1
InChIKey: WKFCBROSCKHSNN-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.39, ALogP 4.23, HBA 4, HBD 0, PSA 70.82, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2O)nc1)c1ccccc1F
InChIKey: QMVRSBUQOIXYIF-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.38, ALogP 4.07, HBA 4, HBD 1, PSA 67.26, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccccc2O)nc1)c1ccccc1F
InChIKey: YNXMRPPJUWZMOJ-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.39, ALogP 3.93, HBA 4, HBD 1, PSA 67.26, QED 0.77
Compound (SMILES): COc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1
InChIKey: KWUCWCAVKSOOTH-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.41, ALogP 4.37, HBA 4, HBD 0, PSA 56.26, QED 0.65
Compound (SMILES): [O-][S+](c1ccc(/C=C/c2ccc(F)cc2)nc1)c1ccccc1F
InChIKey: YRQCJPSWALKIBN-JXMROGBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): [O-][S+](c1ccc(/C=C/c2ccc(F)cc2F)nc1)c1ccccc1F
InChIKey: OORCBDUKAGBPKM-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 359.37, ALogP 4.84, HBA 2, HBD 0, PSA 35.95, QED 0.63
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2)nc1
InChIKey: YFWOOEBYKGJCJO-DHZHZOJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.39, ALogP 4.56, HBA 2, HBD 0, PSA 35.95, QED 0.66
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: DLASHKPJUVPKQY-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2c(NCc3ccncc3)ncn2C)ccc1C(F)(F)F
InChIKey: MZHJFERNDUVHJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by [32P]ATP-competitive radioassay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 389.38, ALogP 4.01, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MCIJHEGABQVOTC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by [32P]ATP-competitive radioassay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 391.35, ALogP 3.58, HBA 6, HBD 2, PSA 81.07, QED 0.67
Compound (SMILES): CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: TUAVLJUMDKFUGC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 215.08, ALogP 3.43, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 4049.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YGRCUVJOPKKCTH-PGLCTWMWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1889.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DSTSETSWKNIEJI-UAEPIRMISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1617.89
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AQWCJJKYINAYIM-QIRMFHLNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1659.92
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JFWAFYNFTBNEPH-XATDXXKLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1503.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DLWYUPDEKJPZJI-DVERMALCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1737.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WPFCARKDHPYKKW-DVERMALCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1737.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JKFWONLWKVRWQV-FGYHNYNQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1721.99
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1Cl)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: PEYQPRCBINGTPU-JVUCNSHFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1771.45
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)ccc1N
InChIKey: JKORLVVUUQYYKG-UDRJPQHCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1751.04
Compound (SMILES): COc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)ccc1N
InChIKey: NJQZYRNTYWGSOM-YRAUZQMRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1767.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCCC(N)C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DMVKXHFYPGPOPK-VNCCADGWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1743.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1Cc2ccccc2N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BSFDZORNIDYJQQ-DFIUBYNJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1763.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UAGOKIHKMPQLOZ-UAWNQZSRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1840.13
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: CUYVVUGLFUIZAZ-YYRKZZGWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 739.03, ALogP 9.06, HBA 9, HBD 3, PSA 127.21, QED 0.19
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of TP receptor
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
InChIKey: XWNWLWRJRXDQCE-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.56, ALogP 6.48, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1
InChIKey: NAMKLBHSYDFYSO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37