lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(-c2ccc(OC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YNWGZSVANLYSJR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.3, ALogP 4, HBA 4, HBD 0, PSA 58.8, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OCC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: DZZJCEAIGQTIHG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.33, ALogP 4.39, HBA 4, HBD 0, PSA 58.8, QED 0.81
Compound (SMILES): CCCc1cc(-c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: INIJDZXPDCZFFR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.27, ALogP 4.89, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): CCCc1cc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YLWGTLCVWLJFOC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.36, ALogP 4.77, HBA 4, HBD 0, PSA 58.8, QED 0.78
Compound (SMILES): N#Cc1nc(-c2cccc(C(F)(F)F)c2)nc2[nH]cnc12
InChIKey: RNDXMXPYDZXLLE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 289.22, ALogP 2.91, HBA 4, HBD 1, PSA 78.25, QED 0.75
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccncc12
InChIKey: RPUBLKXADWXFEL-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12
InChIKey: ASPCZWIUJMXPKZ-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.49, ALogP 5.06, HBA 5, HBD 0, PSA 62.22, QED 0.41
Compound (SMILES): CC(C)N(CC(N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)(C)C)S(C)(=O)=O
InChIKey: LEBMPCXJMQSILA-GPTJOGTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): Cc1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: FJEDEPBFKRNUAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.21, ALogP 3.78, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(F)cc2)S1(=O)=O
InChIKey: HEDPQPKELVEJBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.42, ALogP 2.91, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): O=C(Nc1cccc(F)c1)O/N=C(\C1CCCCC1)C(Cc1cccs1)C1CCCCC1
InChIKey: AGZVOJFYAHTCLL-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 456.63, ALogP 7.81, HBA 4, HBD 1, PSA 50.69, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccs2)C2CCCCC2)c1
InChIKey: ODDFULIYVIANOF-PBBVDAKRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.66, ALogP 7.98, HBA 4, HBD 1, PSA 50.69, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccs2)C2CCCCC2)c1
InChIKey: DEQQPMOLBTYQDJ-PBBVDAKRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 468.66, ALogP 7.68, HBA 5, HBD 1, PSA 59.92, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2ccccc2)C2CCCCC2)c1
InChIKey: PDFASNFTXNZKLG-CCFHIKDMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.64, ALogP 7.92, HBA 3, HBD 1, PSA 50.69, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCOC3=O)c2)n1
InChIKey: UAMJQKNTOMGFCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.56, ALogP 3.88, HBA 6, HBD 3, PSA 117.59, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccccc3=O)c2)n1
InChIKey: WGGHULRIQOEEDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.59, ALogP 4.29, HBA 6, HBD 3, PSA 110.05, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccnc3)c2)n1
InChIKey: GEYDOOCYEMSGGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.57, ALogP 4.33, HBA 6, HBD 3, PSA 105.87, QED 0.37
Compound (SMILES): Cc1nccn1CC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: ABMXKXQKGDYUBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.59, ALogP 4.64, HBA 6, HBD 3, PSA 105.87, QED 0.35
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WYIIRKFHBPIFQZ-FGBFUVBKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.44, ALogP 0.88, HBA 12, HBD 4, PSA 178.26, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(C#N)c3nc[nH]c3n2)cc1C(F)(F)F
InChIKey: YTVQPMYKXWVGGZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.25, ALogP 2.92, HBA 5, HBD 1, PSA 87.48, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3nc[nH]c3n2)cc1C(F)(F)F
InChIKey: VKSGXYBWSOFNOU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.27, ALogP 3.31, HBA 5, HBD 1, PSA 87.48, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CC)c3n2)cc1C(F)(F)F
InChIKey: LZCDRZUIRZENCL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.33, ALogP 3.8, HBA 6, HBD 0, PSA 76.62, QED 0.71
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CCO)c3n2)cc1C(F)(F)F
InChIKey: QHQDWAPRBHWGKK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.33, ALogP 2.77, HBA 7, HBD 1, PSA 96.85, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CCCN(C)C)c3n2)cc1C(F)(F)F
InChIKey: UHFLVCRUHSLCAK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.42, ALogP 3.73, HBA 7, HBD 0, PSA 79.86, QED 0.58
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: JJGWNLVUBRWNHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: AOKRQCIWMGZDDW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): CCC(=O)c1cnn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc12
InChIKey: SDGCYXKGBNBPKG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.25, ALogP 4.06, HBA 5, HBD 1, PSA 73.28, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: FQLXYKKCRFSTOE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: UJJPXBKJLGYILX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
InChIKey: SLIFTHAOQMHZDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 353.88, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
InChIKey: ITUKYMGUUJBALP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 319.43, ALogP 2.77, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIKey: GUDPVWCEUPKJOV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.43, ALogP 3.67, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIKey: CGIWGBIOKQVESP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 387.43, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): CC(C)CC1n2cncc2CN(C2CC2)S1(=O)=O
InChIKey: KUBYYAYHIVCCMT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 269.37, ALogP 1.74, HBA 4, HBD 0, PSA 55.2, QED 0.84
Compound (SMILES): CC(C)CC1n2cncc2CN(CC2CC2)S1(=O)=O
InChIKey: ZOGBAYVUBPHQND-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 283.4, ALogP 1.98, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccc(F)c2)C2CCCCC2)c1
InChIKey: UYLJHBIHLMHLDX-VEWQFJOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.63, ALogP 8.06, HBA 3, HBD 1, PSA 50.69, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccccc1)C1CCCCC1
InChIKey: NXGARLSTCIVJBH-TVKQRKNISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.05, ALogP 8.26, HBA 3, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cccc(F)c1)C1CCCCC1
InChIKey: IDGHBLJDJAIAAN-QVAGMWBUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 485.04, ALogP 8.4, HBA 3, HBD 1, PSA 50.69, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3cccn3)c2)n1
InChIKey: DSTQFFMNHFGHGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.57, ALogP 4.33, HBA 6, HBD 3, PSA 105.87, QED 0.37
Compound (SMILES): Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1
InChIKey: RSYZKXWSKXKYNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.59, ALogP 4.64, HBA 6, HBD 3, PSA 105.87, QED 0.35
Compound (SMILES): Cc1cc(C)n(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1
InChIKey: SVTLFCXUNYHCEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.62, ALogP 4.94, HBA 6, HBD 3, PSA 105.87, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CCC(=O)O)c2)n1
InChIKey: PDXKUZXZYZVQSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.54, ALogP 4.29, HBA 5, HBD 4, PSA 125.35, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1
InChIKey: XBCRAXXZICHFOK-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNFIELFWKQLTEZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccncc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: CVPAFJFHWHMNPA-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): Cc1nc2cc(-c3ccco3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: TWKSRTMSUZOWTE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.24, ALogP 4.73, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: XRGILQWNFWIJNH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIKey: WMNDYRLAAULBQD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIKey: DYBVKNZWDVWANN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)c1
InChIKey: MQOMREFRIDXRLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1
InChIKey: GDJANRNMFHNVOW-DCPHZVHLSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.51, ALogP 2.76, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: DYXWODXGLWRHBW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.46, ALogP 2.35, HBA 5, HBD 4, PSA 116.76, QED 0.5
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
InChIKey: HXLCTJVFRQYWNI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 325.46, ALogP 2.83, HBA 5, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN(C2(c3ccc(Cl)cc3)CC2)S1(=O)=O
InChIKey: RRWFXLNFEFJMRB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.91, ALogP 3.92, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-CWQZNGJJSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): CC(C)CC1n2cncc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-FWJOYPJLSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O
InChIKey: FPYFDKXCMNWPRU-HKALDPMFSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.9, ALogP 3.1, HBA 5, HBD 1, PSA 75.43, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O
InChIKey: GVZKXJCNQYYFST-CWQZNGJJSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.91, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CC(C)(CC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1)C(=O)O
InChIKey: LQBSCVYBVBGTPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.59, ALogP 4.93, HBA 5, HBD 4, PSA 125.35, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3C[C@H]3C(=O)O)c2)n1
InChIKey: BIIVSPRYJBILCM-GFOWMXPYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.55, ALogP 4.15, HBA 5, HBD 4, PSA 125.35, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3CCCC[C@H]3C(=O)O)c2)n1
InChIKey: FTSPVTCXOYPPAY-OZAIVSQSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.63, ALogP 5.32, HBA 5, HBD 4, PSA 125.35, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3CC=CC[C@H]3C(=O)O)c2)n1
InChIKey: XURONLXFEDEDTQ-OZAIVSQSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 515.61, ALogP 5.1, HBA 5, HBD 4, PSA 125.35, QED 0.33
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccc(C(=O)O)cc3)cc2c1
InChIKey: OTADIZPBPSZBHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.71
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: NQPKUUOTPVNBGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 583.88, ALogP 7.38, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: RTDGHNXXZKSIDE-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate by fluorescence plate reader
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.97, ALogP 6.04, HBA 6, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccncc4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: IBAYIPZJRQHHLX-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.97, ALogP 6.04, HBA 6, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cccnc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OQIVVQXVRCAEIO-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4cccnc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: YIJGUCDNKKHCPF-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DNKWCDIQIAAHIN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KJBQLZMMOXLQEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.2, ALogP 3.17, HBA 5, HBD 1, PSA 69.1, QED 0.79
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LTTHKONSKZOOKY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.27, ALogP 4.53, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COC(=O)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: OAUKJLMQNWFXRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.21, ALogP 2.65, HBA 7, HBD 1, PSA 95.4, QED 0.72
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: CGSRJSMKGGALNH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 427.3, ALogP 4.12, HBA 6, HBD 2, PSA 98.2, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: GWRUOXQHIKZCTE-ZRCAFCQKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: OLDDAHJZTORONS-ONTIZHBOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 3.54, HBA 6, HBD 3, PSA 100.28, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: PFXLKKGAWOLVNE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.51, ALogP 3.13, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1OC
InChIKey: VJJIIVKKJPANJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.48, ALogP 2.36, HBA 6, HBD 4, PSA 125.99, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccc2c(c1)OCO2
InChIKey: TYTHBXMTSPUPRQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 425.44, ALogP 2.07, HBA 6, HBD 4, PSA 125.99, QED 0.51
Compound (SMILES): COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: GHGFTZSRECGLSO-CWQZNGJJSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 397.93, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: NHRLPAVZBKIQPV-CWQZNGJJSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 383.9, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O
InChIKey: GIBBMQIFJKTBNZ-WHUIICBVSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 365.89, ALogP 3.74, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XDJLXXALSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XABNSEFBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(CNC(=O)CCC(=O)O)c2)n1
InChIKey: SIXWQDNPVOTEOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 513.6, ALogP 5.45, HBA 5, HBD 4, PSA 125.35, QED 0.25
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@H]2C(C)(C)C#N
InChIKey: PNWAPPMSOGHJLK-VYKTZEHYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 195.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 570.12, ALogP 6.88, HBA 4, HBD 0, PSA 56.57, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: KAYGSPNQAOWJST-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 614.13, ALogP 7.02, HBA 5, HBD 0, PSA 82.87, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: RCFUEUCKJWLBKQ-BKSPAHHJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 514.02, ALogP 5.37, HBA 4, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)CO)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: RIESXOQQPSBSSY-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 586.12, ALogP 5.85, HBA 5, HBD 1, PSA 76.8, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12
InChIKey: DMYGECJTVMCGEP-HDICACEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 397.56, ALogP 4.39, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1C
InChIKey: GQNZJQBYGQAYKX-JXFKEZNVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): Cc1c(Br)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: AAPTVJGJZCKWPI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.25, ALogP 5.01, HBA 3, HBD 0, PSA 47.28, QED 0.61
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: NPNGKGSEIGDQQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.57, ALogP 4.67, HBA 5, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccn4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: GDMBPOYBSJXINX-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cccs4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZRGJZUSQJGUWJC-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.57, ALogP 7.07, HBA 6, HBD 1, PSA 70.14, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc[nH]4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: HWIAWKKIXLIVDB-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.51, ALogP 6.34, HBA 5, HBD 2, PSA 85.93, QED 0.29
Compound (SMILES): CCN(CC)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: ZWXDESIYMXGYSJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.3, ALogP 3.71, HBA 6, HBD 1, PSA 72.34, QED 0.73
Compound (SMILES): CCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: LSBBDZONKRZXGY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.27, ALogP 3.32, HBA 6, HBD 1, PSA 72.34, QED 0.77
Compound (SMILES): COCCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KRWYTIWWBMYZRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.29, ALogP 2.95, HBA 7, HBD 1, PSA 81.57, QED 0.69
Compound (SMILES): Cc1nc2nc(N3CCCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ZDFLBTOOJQTNSU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.28, ALogP 3.47, HBA 6, HBD 1, PSA 72.34, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCOCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DWJDAXMTVQEVLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.28, ALogP 2.7, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ccc(OCCN3CCCC3=O)c(C(F)(F)F)c2)n1
InChIKey: NOZNPOPJGHCTIE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.35, ALogP 3.64, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F
InChIKey: JZVLBECHGUMCQS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.26, ALogP 4.04, HBA 3, HBD 0, PSA 45.91, QED 0.86
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2
InChIKey: OUDHDGDXILKOAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 1.211 nM (pChEMBL 8.920000076293945)
Descriptors: MW 319.36, ALogP 0.64, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1
InChIKey: OFGYCSODIIHFRZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 1.011 nM (pChEMBL 8.989999771118164)
Descriptors: MW 395.46, ALogP 2.38, HBA 4, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): N#Cc1ccc(C2C(=O)N(Cc3ccccc3)Cc3cncn32)cc1
InChIKey: PKHXGYUUXXTTBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.38, ALogP 2.89, HBA 4, HBD 0, PSA 61.92, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: PNWAPPMSOGHJLK-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 570.12, ALogP 6.88, HBA 4, HBD 0, PSA 56.57, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: BCFFSQJVHOEAAU-MWSYKCOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 598.13, ALogP 6.26, HBA 5, HBD 0, PSA 65.8, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(CC4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: JXKLEENGOVSQKK-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 612.16, ALogP 6.51, HBA 5, HBD 0, PSA 65.8, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: KIUXAFWJYVVELR-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 556.1, ALogP 6.49, HBA 4, HBD 0, PSA 56.57, QED 0.43
Compound (SMILES): CCC(CC)N1C[C@@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)[C@H](c2ccc(F)cc2F)C1
InChIKey: ZXZJSVKKBYHDOA-MWSYKCOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 584.15, ALogP 7.27, HBA 4, HBD 0, PSA 56.57, QED 0.36
Compound (SMILES): COCC(C)N1C[C@@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)[C@H](c2ccc(F)cc2F)C1
InChIKey: DSVBYGCIHQONRH-SPQMHFOWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 586.12, ALogP 6.12, HBA 5, HBD 0, PSA 65.8, QED 0.41
Compound (SMILES): CC(C)(C#N)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(F)c(F)cc21
InChIKey: STKXNNJZFSTJDA-IRYADYCUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 585.64, ALogP 5.58, HBA 5, HBD 0, PSA 65.8, QED 0.44
Compound (SMILES): CC(C)(C#N)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(F)c(Cl)cc21
InChIKey: GTNSRGRUCFLVRE-IRYADYCUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 602.1, ALogP 6.09, HBA 5, HBD 0, PSA 65.8, QED 0.42
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: YYCCWOBZNRVRNZ-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 630.18, ALogP 5.62, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: YYCCWOBZNRVRNZ-SWFBWHSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 351.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 630.18, ALogP 5.62, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N(C)C
InChIKey: LYSNGEFRFVXPRO-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 616.19, ALogP 6.05, HBA 5, HBD 0, PSA 45.25, QED 0.41
Compound (SMILES): CNC(C)(C)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: UATRFBUIAAPMMP-MWSYKCOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 602.17, ALogP 5.71, HBA 5, HBD 1, PSA 54.04, QED 0.48
Compound (SMILES): CCNC(C)(C)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: OAXZWFIAYWRPIB-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 616.19, ALogP 6.1, HBA 5, HBD 1, PSA 54.04, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CCOCC1
InChIKey: XDVCARASNWEHQA-FBXLTAPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 658.23, ALogP 5.82, HBA 6, HBD 0, PSA 54.48, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CCCC1
InChIKey: GPRDPRZSQHKVGO-FBXLTAPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 642.23, ALogP 6.58, HBA 5, HBD 0, PSA 45.25, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CC[C@H](O)C1
InChIKey: LCZZNXMWRVFVOT-LYBDLDKZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 658.23, ALogP 5.56, HBA 6, HBD 1, PSA 65.48, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CCC(F)(F)C1
InChIKey: XFXXFTJQZRTTAK-NGKQEFFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 678.21, ALogP 6.83, HBA 5, HBD 0, PSA 45.25, QED 0.33