lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: AMHANGMCUDSEIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 499.58, ALogP 4.58, HBA 7, HBD 3, PSA 147.15, QED 0.15
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XUXPOYGCLABTCS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 550.67, ALogP 5.51, HBA 7, HBD 2, PSA 121.69, QED 0.25
Compound (SMILES): COc1cccc2c(C[C@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UGSOOPFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QDSXVZMDVWIEJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 376.54, ALogP 6.88, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP -0.38, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.67, ALogP -0.33, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2C(F)(F)F)CC1
InChIKey: XZNCKJGAEMMGKU-BOOFMNMKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 651.64, ALogP 5.59, HBA 6, HBD 5, PSA 181.1, QED 0.14
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: ZWFWYXPOPDQVDE-YJGWQCCRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.59, ALogP 4.74, HBA 5, HBD 4, PSA 143.8, QED 0.24
Compound (SMILES): CC(C)/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: RHPPBDAFUHKZQF-QNGOZBTKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C[C@@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-UGSOOPFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RDISPMRBPXPXDR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.61, ALogP 4.92, HBA 5, HBD 3, PSA 104.01, QED 0.28
Compound (SMILES): COC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZJOMBWSBLZDZAK-YANZXGQTSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.46, ALogP 3.07, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: QAWSAMDJZZDGDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 396.47, ALogP 4.21, HBA 6, HBD 2, PSA 68.3, QED 0.65
Compound (SMILES): CCCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: SHOJVFLWKSRVPH-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=c1cc(CO)occ1O
InChIKey: BEJNERDRQOWKJM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 142.11, ALogP -0.16, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: BZJCZXWWMFFDGB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.52, ALogP 6.64, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CO
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: FYZOPODRENDNJN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.87, ALogP 4.69, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): CCCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: UVOXCNCVSFLEPX-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from CHO cells
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: WSZSQGHQATUDOF-WASIKGAASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.52, ALogP 4.66, HBA 5, HBD 5, PSA 118.45, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: WPCQYFUQHBLGAX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 279.38, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OC2CN3CCC2CC3)cc1
InChIKey: PXFAACCCJKQJNK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in rat
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.84, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GECHUMIMRBOMGK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.3, ALogP 1.46, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGGNJJJYUVRADP-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2C(F)(F)F)CC1
InChIKey: TYGCRUSCHGBIBW-VCZNOJSUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.52, ALogP 4.96, HBA 4, HBD 4, PSA 98.22, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
InChIKey: BBYABNFXUAVLAL-OFZUXSOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 529.55, ALogP 7.1, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1O
InChIKey: PDOXJLINLNULDP-YNSYCDMWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.56, ALogP 4.44, HBA 6, HBD 3, PSA 100.39, QED 0.23
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C(C)=C/c1cccc(N)c1
InChIKey: LGUMIBZFRCAMKL-HLFXFWDMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 431.58, ALogP 5.12, HBA 5, HBD 2, PSA 80.16, QED 0.32
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cccc(N)c1
InChIKey: KGDIXRUPHWTRKD-GDQKNDLDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-JCGDXUMPSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O
InChIKey: RHBQBGRVEOOJQL-JCGDXUMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 247.34, ALogP 0.68, HBA 4, HBD 2, PSA 57.61, QED 0.56
Compound (SMILES): c1ccc2c(CC3CCNCC3)c[nH]c2c1
InChIKey: HKYWCJOLDLYIOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.31, ALogP 2.71, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: IIKBAURXMKGMGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.36, ALogP 3.11, HBA 2, HBD 2, PSA 37.05, QED 0.88
Compound (SMILES): c1ccc2c(CCCC3CCNCC3)c[nH]c2c1
InChIKey: KQSOHMLYQGFHQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 242.37, ALogP 3.49, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KQEHWOWUWGAOSR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.9, ALogP 5.03, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(c3ccc(Cl)cc3)C3CCCC3)[C@@]2(C)CCC1=O
InChIKey: HCXSUZWCTCKJCT-GIDNVIJNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 509.13, ALogP 6.92, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CN1C[C@@H](NC(=O)C(C)(C)C)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: QXOFQMUQMXGKGQ-VKCPWKDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 359.9, ALogP 3.7, HBA 2, HBD 2, PSA 48.13, QED 0.82
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1OC
InChIKey: KCAUYVZLUMQIBC-BUUKXYNASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.58, ALogP 4.74, HBA 6, HBD 2, PSA 89.39, QED 0.31
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O
InChIKey: MQNFPHMTROMTJB-JCGDXUMPSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP -0.64, HBA 5, HBD 2, PSA 91.75, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1CCC1CCNCC1
InChIKey: SWVNWPJFTQRUEU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.37, ALogP 3.41, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): Oc1cccc(O)c1
InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presence of 1 mM phenol by cyclooxygenase assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](S)[C@H]2S1(=O)=O
InChIKey: AFPLSUQTYBHSDG-RVJQKOHUSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 265.31, ALogP -0.89, HBA 5, HBD 2, PSA 91.75, QED 0.47
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(=O)O
InChIKey: WOYLBXUCZPJYOV-RVJQKOHUSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 233.31, ALogP 0.43, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(=O)O
InChIKey: WOYLBXUCZPJYOV-ALEPSDHESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 233.31, ALogP 0.43, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): O=C(O)c1cccc(C(=O)O)n1
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-KZLJYQGOSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN1CCC(CCc2c[nH]c3ccccc23)CC1
InChIKey: AWLCIMZPQABRPU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 242.37, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: OCYJXSUPZMNXEN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.21, ALogP -0.05, HBA 5, HBD 3, PSA 109.62, QED 0.48
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
InChIKey: AXOIZCJOOAYSMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: URURNXZHHMVWSK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.34, ALogP 2.72, HBA 2, HBD 2, PSA 37.05, QED 0.87
Compound (SMILES): CC(=O)C1=CCCC2CCC1N2
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Clc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: VBTGJRLNPIVUSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.78, ALogP 3.75, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: VUKJBNUKLLGULS-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Brc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: BYKSCLVBTLQLDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.21, ALogP 3.47, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@H]2CCN1CC1CC1
InChIKey: DSBCJIBAHMOGIR-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIKey: KJAVUVIRTPBAPJ-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 213.32, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCC2CCNCC2)cc1
InChIKey: CVODZCQCPAYFCL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.44, ALogP 4.77, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: QZTWUDDGLIDXSE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 262.31, ALogP 4.19, HBA 2, HBD 2, PSA 48.91, QED 0.5
Compound (SMILES): Nc1ccc(O)c(C(=O)O)c1
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): C=CCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: NLAWPJROLJRPAW-CHWSQXEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: XYIWGTYPSQVWKX-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.58, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc4cc(C(=O)O)ccc34)ccc21
InChIKey: LVGJDYIUOCHZQN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)=O
InChIKey: MQNFPHMTROMTJB-KZLJYQGOSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.34, ALogP -0.64, HBA 5, HBD 2, PSA 91.75, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O
InChIKey: RHBQBGRVEOOJQL-KZLJYQGOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 247.34, ALogP 0.68, HBA 4, HBD 2, PSA 57.61, QED 0.56
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-BFUOFWGJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SDDBZVPPXOIBKA-VUGWUCEWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Compound was tested for its ability to of [125I]- HO-LVA radiolabeled ligand using membranes of CHO cells of human Vasopressin V2 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1127.27
Compound (SMILES): CCCc1ccc(OC(C)c2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: IVYWSSLSZIOHAO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.58, ALogP 6.83, HBA 4, HBD 1, PSA 68.53, QED 0.24
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: SMSOYFGWXDACGL-JOCHJYFZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R1 expressed as potency.
Measurement: Potency = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.61, ALogP 7.08, HBA 4, HBD 1, PSA 68.53, QED 0.23
Compound (SMILES): COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C
InChIKey: VXLRYJNESHCVDX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 401.55, ALogP 4.97, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: WKXSXFYQPCWZOS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 263.79, ALogP 4.19, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1S(N)(=O)=O
InChIKey: AYXYFVWLDFTBIK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.59, ALogP 4.64, HBA 7, HBD 1, PSA 107.89, QED 0.35
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)Oc3ccc(C(=O)c4cn(CCCC(=O)O)c5ccccc45)cc3O2)cc1
InChIKey: KIMLMLODGDVZSJ-WJOKGBTCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.59, ALogP 6.58, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
InChIKey: DNJKQYXTRBILHI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity was tested on cloned rat Alpha-1D adrenergic receptor
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 546.62, ALogP 4.61, HBA 10, HBD 1, PSA 110.42, QED 0.32
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: WEZFJPKJUIGDPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): CC(C)Cc1ccc([C@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: SMSOYFGWXDACGL-QFIPXVFZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R1 expressed as potency.
Measurement: Potency = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.61, ALogP 7.08, HBA 4, HBD 1, PSA 68.53, QED 0.23
Compound (SMILES): CCCN1CCC2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TYZXPVIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3C
InChIKey: XUTZDXHKQDPUMA-RTHGOUKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 415.71, ALogP 7.17, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): C[N+](C)(C)CCO.[Cl-]
InChIKey: SGMZJAMFUVOLNK-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): CCCN1CCC2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-AWKYBWMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cc2c(cc1C1=NOC(c3ccc(C(=O)O)cc3)C1)C(C)(C)CCC2(C)C
InChIKey: BYGCKDZWHHOZMY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid gamma receptor
Measurement: AC50 < 1 nM (pChEMBL 9)
Descriptors: MW 391.51, ALogP 5.91, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIKey: QXEZLMVQNMVYRX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.15, ALogP 3.91, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CCC12
InChIKey: KTBSRSVHEOTHLD-AWKYBWMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: WCRWQPZNNMWWDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.28, ALogP 5.05, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)CC2C(=O)NO)cc1
InChIKey: JZJWCJQEWXNHBE-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 6086 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.49, ALogP -0.12, HBA 9, HBD 2, PSA 142.03, QED 0.48
Compound (SMILES): CC1CCC(CN2C3=NC[C@@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: LQWPVDAXOTWZNJ-YVJUOPSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.64, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CC1CCC(C)CC1
InChIKey: YUFCTXRFOLKQOF-SLMMIHQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 359.6, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: RRVQUSBAKWVBSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-RXVVDRJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor
Measurement: IC50 = 5458 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccc(CO)cc3[nH]2)CC1
InChIKey: OUNRDFKCBXJLCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.55, ALogP 3.62, HBA 5, HBD 3, PSA 84.49, QED 0.57
Compound (SMILES): CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: FYFDKVGQAJSRPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.56, ALogP 4.66, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: VQKLFYFQQYOFJU-WJGSZSDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.54, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): CN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BIMYIIMAPXZIQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.64, ALogP 4.02, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: BMPWLQYHGXNWJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.27, ALogP 5.59, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-WQYPWUGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: BSHJFYSJFLAHQN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.51, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: FKPCCEUCLYUJQA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 523.41, ALogP 0.34, HBA 7, HBD 2, PSA 128.72, QED 0.35
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccccc3)nn12
InChIKey: ZVVHMFIRNDDYIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CC2CCC(C)CC2)cc1
InChIKey: FFYFZLDCFYQWQC-RZMNMVRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 355.53, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LSRPJNTWHNCYBF-APQBDJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.6, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): CCN(c1nc(Cl)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: MIBYYPZYCJTOEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.13, ALogP 4.93, HBA 6, HBD 3, PSA 110.43, QED 0.36
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: CJVSAUCGCNOXQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 596.8, ALogP 3.81, HBA 7, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccccc3)nn12
InChIKey: PEZCSWMLDAUORD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HOSHMCLHIBIVPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): CCCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: OBTGJZLEVCWWLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIKey: VVLHLZMVXTZBDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor delta-GAL4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 512.67, ALogP 7.29, HBA 3, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
InChIKey: KFQNDBBADLHQCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor delta-GAL4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.55, ALogP 6.01, HBA 3, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-GHTZIAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: BZPYOMQCTNFFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor delta-GAL4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 476.56, ALogP 6.25, HBA 3, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-VPUSJEBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 2623 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51