lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2F)cc1
InChIKey: CDBJYYRBYINYBE-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.36, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: HKNAFNVQMGGMAT-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.37, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2-c2ccccc2)cc1
InChIKey: RXAISBOQWVAMKP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3c4ccccc4[nH]c(=O)n3n2)cc1
InChIKey: OXRFIKGWGNTOAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor transfected in CHO cells assessed as Cl-IB-MECA-inhibited cAMP accumulation by scintillation counting
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 291.31, ALogP 2.85, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCOC(=O)c1nn2c(=O)[nH]c3ccccc3c2c1C(=O)OCC
InChIKey: DVCOPUIEVYAVLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 329.31, ALogP 1.53, HBA 7, HBD 1, PSA 102.76, QED 0.73
Compound (SMILES): Nc1nc2ccccc2c2cc(-c3ccco3)nn12
InChIKey: GCEXNVIZJIGQML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2b receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 250.26, ALogP 2.72, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2c2cc(-c3ccccc3)nn12)c1ccccc1
InChIKey: XUUIHGJBHVXJEW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.41, ALogP 4.8, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Nc1ccccc1-c1cc(-c2ccccc2)n[nH]1
InChIKey: FVKUPYYECMDEOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 235.29, ALogP 3.33, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3N)[nH]n2)cc1
InChIKey: IOSIVKFSLVJTKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 265.32, ALogP 3.33, HBA 3, HBD 2, PSA 63.93, QED 0.71
Compound (SMILES): Nc1ccccc1-c1cc(-c2cccs2)n[nH]1
InChIKey: QKUXARGMIITLJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 241.32, ALogP 3.39, HBA 3, HBD 2, PSA 54.7, QED 0.68
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: DYFVQEJIEXNEAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 270.25, ALogP 3.18, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12
InChIKey: KMJPYSQOCBYMCF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to human c-Myc bHLH-ZIP domain (353 to 437 amino acid residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.32, ALogP 4.54, HBA 6, HBD 1, PSA 94.09, QED 0.44
Compound (SMILES): N#CC(C#N)=CC=C1C=CN(CC(=O)N2c3ccccc3Sc3ccccc32)C=C1
InChIKey: FWYQIYLATQRXDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.49, ALogP 5.06, HBA 5, HBD 0, PSA 71.13, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(CC(=O)N2c3ccccc3Sc3ccccc32)C=C1
InChIKey: MYGSHGWLQCOIII-NDENLUEZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.54, ALogP 5.1, HBA 6, HBD 0, PSA 73.64, QED 0.35
Compound (SMILES): N#CC(C#N)=C/C=C1\C=CC=CN1CC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PUPIHBMIRURKCE-CPNJWEJPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.49, ALogP 5.06, HBA 5, HBD 0, PSA 71.13, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1/C=CC=CN1CC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: AJGHQAYNARSUHK-FANOUHKGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 455.54, ALogP 5.1, HBA 6, HBD 0, PSA 73.64, QED 0.35
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(CC(=O)N(CC)CC)C=C1
InChIKey: YDHHIMIERCZUBA-PXNMLYILSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 43090 nM (pChEMBL 4.369999885559082)
Descriptors: MW 329.4, ALogP 2.14, HBA 5, HBD 0, PSA 73.64, QED 0.41
Compound (SMILES): CN(C)c1cc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: SJWBKFOWVMPQNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 438.54, ALogP 4.38, HBA 5, HBD 0, PSA 75.01, QED 0.45
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccc(N(C)C)cc1
InChIKey: HFNIXJAPTHGHLT-HTXNQAPBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 485.59, ALogP 4.42, HBA 6, HBD 0, PSA 77.52, QED 0.22
Compound (SMILES): CN(C)c1cc[n+](C(/C=C/C(=O)O)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: XKNDISMHCYSUTG-VAWYXSNFSA-O
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 86490 nM (pChEMBL 4.059999942779541)
Descriptors: MW 432.53, ALogP 4.05, HBA 4, HBD 1, PSA 64.73, QED 0.49
Compound (SMILES): CCCCCCCCCC(CCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCC)CCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UQMXIEVSCRFPEI-PKTVYVHXSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 in human HEK293T cells co-expressing MD-2 receptor
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 959.4, ALogP 10.28, HBA 13, HBD 6, PSA 201.67, QED 0.02
Compound (SMILES): COc1ccc(-c2nnc(C(Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1
InChIKey: ICOXJJSKTITZGO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.5, ALogP 4.95, HBA 7, HBD 0, PSA 70.15, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(Cl)ccc1O
InChIKey: KGEUKKXXCLMHDI-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 265.67, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: AYXUHLZVSCSELR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 447.49, ALogP 2.84, HBA 7, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): COC(=O)CCCCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: GEXCLCBUDZLREW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 461.52, ALogP 3.23, HBA 7, HBD 2, PSA 120.49, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1c2c(c3ccc(NC(=O)CCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: JQNNJEODEFTGHX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 519.55, ALogP 3.93, HBA 7, HBD 3, PSA 143.8, QED 0.3
Compound (SMILES): C=C(NCCCn1c2c(c3ccc(NC(=O)CCCCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2)OC(C)(C)C
InChIKey: UVUNYLJRSVGEQG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 545.64, ALogP 5.06, HBA 7, HBD 3, PSA 126.73, QED 0.17
Compound (SMILES): CCOC(=O)CNc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O.Cl
InChIKey: OLKSZMPHPUVHEQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.45, ALogP 2.54, HBA 7, HBD 2, PSA 103.42, QED 0.46
Compound (SMILES): Cl.NCCCn1c2c(c3ccc(NCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: FZVMEQHCCXAMFO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.4, ALogP 2.06, HBA 6, HBD 3, PSA 114.42, QED 0.47
Compound (SMILES): COc1ccc2c(c1)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O.Cl
InChIKey: CPHNGDBSNKQECL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.37, ALogP 2.48, HBA 7, HBD 1, PSA 117.46, QED 0.42
Compound (SMILES): CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: YQANUQAHLBEXHV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.41, ALogP 3.04, HBA 5, HBD 0, PSA 66.1, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(I)ccc12
InChIKey: ZBPBELNEOFCDEO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.27, ALogP 3.17, HBA 5, HBD 1, PSA 74.32, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(NC(=O)C(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: SGJPENVWCVSRKV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.31, ALogP 1.77, HBA 5, HBD 2, PSA 105.47, QED 0.51
Compound (SMILES): CCCN(c1ccon1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: JFDYRYFOZRGFBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 326.34, ALogP 3.82, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): N#Cc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: MHWRRDSOPZFGOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 318.32, ALogP 3.9, HBA 2, HBD 1, PSA 52.89, QED 0.74
Compound (SMILES): CCCN(c1cccc(C#N)c1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: YVQQXCIARSSGNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 360.4, ALogP 4.7, HBA 2, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): CCCN(c1cccc(S(C)(=O)=O)c1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: ZYEADHURPDHKRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 413.48, ALogP 4.24, HBA 3, HBD 0, PSA 54.45, QED 0.54
Compound (SMILES): COc1ccc(-c2ncccc2NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: BRICGKXBKLEEGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 400.42, ALogP 5.1, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): O=P(Nc1cc(F)ccc1-n1cccn1)(c1ccccc1)c1ccccc1
InChIKey: BXDCBYARCQQTBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 377.36, ALogP 4.35, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=P(NCc1ccccc1-c1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: DHYYFTONAREHFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 384.42, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(c1cccnc1)c1cccnc1
InChIKey: POZWXIVIAWFJOK-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 4.58, HBA 3, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(c1ccccc1)c1cccnc1
InChIKey: QWDDTOMERKJRQK-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.4, ALogP 5.19, HBA 2, HBD 0, PSA 29.96, QED 0.45
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(c1cccnc1)N1CCCCC1
InChIKey: QUQHZFNLZWQRPY-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.44, ALogP 4.58, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CCCNC(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: ARFLILSZBOWHGT-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.4, ALogP 4.09, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=P(NCc1cccnc1-c1cccc(Cl)c1)(c1ccccc1)c1ccccc1
InChIKey: GDJSEBTWXQHFRV-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 418.86, ALogP 5.42, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ncccc2CNP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: NDJUXDNSHSEHEC-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 409.43, ALogP 4.64, HBA 3, HBD 1, PSA 65.78, QED 0.47
Compound (SMILES): O=P(NCc1cccnc1-c1cc(Cl)cc(Cl)c1)(c1ccccc1)c1ccccc1
InChIKey: BFJXIEWOFRIOQH-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.31, ALogP 6.07, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): O=P(NCc1cccnc1-c1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: YNZQNBOSAUGHEZ-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.41, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: PRXWWJUWFYAFRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 336.38, ALogP 4.23, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: QLYYCUQQWPWCAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK293 assessed as inhibition of 5HT-induced cAMP accumulation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: UZRQUYOHSFAJFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK293 assessed as inhibition of 5HT-induced cAMP accumulation
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: WNGWFFRYQWCYAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.91, ALogP 5.08, HBA 5, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: QBOUKBSEZKCZOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=C1CCc2cc(C(O)c3ccncc3)cc3c2N1CC3
InChIKey: LMKFQLJABRFIRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 280.33, ALogP 2, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C1CCc2cc(Cc3ccncc3)cc3c2N1CC3
InChIKey: TWPPKKSXNRKDOH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 264.33, ALogP 2.51, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C=C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: CXLKZWZMINMQCK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 276.34, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: OTELQVBJAIQHDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 278.36, ALogP 3.07, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC(C)C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: QWDAAGTUPWTYTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.41, ALogP 3.7, HBA 2, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)C3CCCCC3)cc3c2N1CC3
InChIKey: BGVITKFVLQMQLA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.47, ALogP 4.63, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C1CCc2cc(C(O)(c3ccccc3)c3ccncc3)cc3c2N1CC3
InChIKey: DORBQYJIKXWGNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 356.43, ALogP 3.2, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)c3ccncc3)cc3c2N1CC3
InChIKey: XTUAMKWTONRPOP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.43, ALogP 4.1, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: URABBVHZBALPIN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: PQMAAJJDEGAAEZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cccc(F)c3)cc3c2N1CC3
InChIKey: ZZBHFQHOABMONM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3ccc(F)cc3)cc3c2N1CC3
InChIKey: LWKVNAFICMOXCO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIKey: CWQIYOHKMPSADC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3ccc(Cl)cc3)cc3c2N1CC3
InChIKey: OEOFQWGTPGDJIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: FKYHZGBEOXUCRX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.45, ALogP 4.41, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c2N1CC3
InChIKey: NFARRSJDQSVNRS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.42, ALogP 6.13, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): O=C1CCc2cc(C(O)c3cccnc3)cc3c2N1CC3
InChIKey: NSWXDZFUDWRMOK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.33, ALogP 2, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C1CCc2cc(Cc3cccnc3)cc3c2N1CC3
InChIKey: MRAMDCYJSHLAPU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 264.33, ALogP 2.51, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C=C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: BRYLCNFHTASCHP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 276.34, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: XWFBFBBCLZMQRF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 278.36, ALogP 3.07, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)c3cccnc3)cc3c2N1CC3
InChIKey: HIKPYRJBXFYBLG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.43, ALogP 4.1, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ZFAYMNZFQOEKNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1cccc(C(c2cccnc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: SEIHBIOLOCLVGP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.45, ALogP 4.41, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIKey: CSLHEZWDQXNXJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C1CCc2cc(C(c3ccc(F)cc3)c3cccnc3)cc3c2N1CC3
InChIKey: XHJSBSUZQWMMHG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): C#CCn1c(=O)c2c(nc(C#Cc3ccccc3)n2C)n(C)c1=O
InChIKey: JIHZMEMUWJTAIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to A2A receptor in rat brain striatal membrane by radioligand displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.34, ALogP 0.47, HBA 6, HBD 0, PSA 61.82, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(cc(C#CCc3ccccc3)n2C)n(C)c1=O
InChIKey: ANMVGKVCBFHGTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 1.17, HBA 5, HBD 0, PSA 48.93, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: HMEKXQYELFBFSO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.77, ALogP 1.81, HBA 6, HBD 0, PSA 58.16, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: TXKXESVRMJEVTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.77, ALogP 2.83, HBA 6, HBD 0, PSA 58.16, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: YYJBFSNDZBRUFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 0, PSA 58.16, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(cc(Oc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: JQLLWFVPROVRDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.75, ALogP 2.02, HBA 6, HBD 0, PSA 58.16, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(Oc3cccc(-c4ccccc4)c3)n2C)n(C)c1=O
InChIKey: VTHJZJDQRGPHOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.04, HBA 6, HBD 0, PSA 58.16, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(cc(NC(=O)c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: QFZGBTDEZXTGJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 1.48, HBA 6, HBD 1, PSA 78.03, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(cc(-n3cc(-c4ccc(Cl)cc4)nn3)n2C)n(C)c1=O
InChIKey: RWDJCJAJXOOBDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 726.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.8, ALogP 1.48, HBA 8, HBD 0, PSA 79.64, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(cc(-c3nc4ccc(Cl)cc4o3)n2C)n(C)c1=O
InChIKey: HCOHLYSYAPVZHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.76, ALogP 2.04, HBA 7, HBD 0, PSA 74.96, QED 0.53
Compound (SMILES): CCn1c(/C=C/c2ccc(Cl)cc2)cc2c1c(=O)n(C)c(=O)n2C
InChIKey: HXLLLERSRXPRGW-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.81, ALogP 2.88, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): CCn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIKey: QAQCQFXJKYDZKJ-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.84, ALogP 3.37, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIKey: LDMVNXCBKKEAJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 2.59, HBA 5, HBD 0, PSA 48.93, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(CC)c1=O
InChIKey: XDRQJLQVHTXTQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.83, ALogP 2.77, HBA 6, HBD 0, PSA 58.16, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: NJLQPMNFRKDJIR-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 1.75, HBA 6, HBD 0, PSA 58.16, QED 0.74
Compound (SMILES): CCCOc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: ZZMIPZLRKFEGIA-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.42, ALogP 2.53, HBA 6, HBD 0, PSA 58.16, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: KXIAPZBSMUEUCE-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.24, ALogP 2.51, HBA 5, HBD 0, PSA 48.93, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(C)c1=O
InChIKey: PWIURQJUJAHQCK-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 132.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.23, ALogP 3.05, HBA 5, HBD 0, PSA 48.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: LQPREAQKIYKQRO-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.35, ALogP 1.47, HBA 7, HBD 0, PSA 67.39, QED 0.71
Compound (SMILES): O=C(N1CCOCC1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: SJCOTXJODIABSS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 727.74, ALogP 6.08, HBA 7, HBD 1, PSA 75.1, QED 0.21
Compound (SMILES): NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: MHRQKUPRIQUCFQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 671.67, ALogP 5.11, HBA 7, HBD 2, PSA 88.65, QED 0.23
Compound (SMILES): CC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: ALAGUVDTKNSBJJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 713.71, ALogP 5.29, HBA 7, HBD 2, PSA 91.73, QED 0.21
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: GEJJNKSHZCULKC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 685.66, ALogP 4.64, HBA 7, HBD 2, PSA 105.72, QED 0.2
Compound (SMILES): CN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XDHDZGUKYKDTIV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 713.71, ALogP 5.24, HBA 7, HBD 1, PSA 82.94, QED 0.19
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIKey: NIAKGPCXIVJMCM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 655.67, ALogP 6.86, HBA 5, HBD 2, PSA 79.42, QED 0.19
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIKey: CSROLUABTPSTFR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 683.68, ALogP 5.79, HBA 6, HBD 2, PSA 96.49, QED 0.17
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIKey: SSLQNKGBUFHNOQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 723.67, ALogP 7.65, HBA 5, HBD 2, PSA 79.42, QED 0.17
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIKey: XZOFNKRNWIKWEF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 751.68, ALogP 6.58, HBA 6, HBD 2, PSA 96.49, QED 0.15
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: OMCRIJQOIAKPRU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 732.76, ALogP 7.2, HBA 6, HBD 2, PSA 82.66, QED 0.15
Compound (SMILES): Clc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CNCC5)ccc3Cl)cc2)cc1
InChIKey: NVSCJXLODXYIKV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 614.62, ALogP 5.91, HBA 6, HBD 2, PSA 54.35, QED 0.23
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: YWWJQVWTTIXPRU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 657.65, ALogP 5.71, HBA 6, HBD 2, PSA 88.65, QED 0.23
Compound (SMILES): CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
InChIKey: BVCJOQGIENLURA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 571.39, ALogP 8.91, HBA 6, HBD 1, PSA 57.17, QED 0.24
Compound (SMILES): CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
InChIKey: ZRYMLNXQLXZQTN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 659.13, ALogP 10.55, HBA 7, HBD 1, PSA 57.17, QED 0.15
Compound (SMILES): CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
InChIKey: WBEPAEYFCZSPSA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 616.02, ALogP 6.9, HBA 8, HBD 2, PSA 117.33, QED 0.22
Compound (SMILES): Clc1ccc(-c2csc(N3N=C(c4cc(Cl)sc4Cl)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: OIHZDLSMYLNRJK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 525.31, ALogP 8.84, HBA 5, HBD 0, PSA 28.49, QED 0.27
Compound (SMILES): Clc1ccc(-c2csc(N3N=C(c4cc(Cl)sc4SCc4ccccc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: FZGJFSOJJYZCPR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 613.06, ALogP 10.48, HBA 6, HBD 0, PSA 28.49, QED 0.17