lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCN1CCC(C)CC1
InChIKey: OUCLILLLTYQVKW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 156.27, ALogP 0.94, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): CNCCN(C)C
InChIKey: HVOYZOQVDYHUPF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 102.18, ALogP -0.23, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIKey: PWGQGIZDZIYRGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.48, ALogP 4.96, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: IGDIQNUQFVGOBM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 415.9, ALogP 5.3, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: XUAZJTAOQGKGJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.44, ALogP 4.79, HBA 5, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: YBBZJHLFUPKHJD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 449.45, ALogP 5.67, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIKey: YLMINLFFTIVZTE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 411.48, ALogP 4.66, HBA 6, HBD 1, PSA 77.88, QED 0.61
Compound (SMILES): Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: AHOIVVKRHCTFHO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.42, ALogP 3.28, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: BFOHAEDJCBXVHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 538.7, ALogP 3.85, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JHARRMAYSVPENO-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 552.72, ALogP 4.1, HBA 4, HBD 3, PSA 105.76, QED 0.26
Compound (SMILES): CS(=O)(=O)NC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: PDYWNBXTWVNQDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.65, ALogP 2.04, HBA 5, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: FMYZVNGLLMHTNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 560.72, ALogP 3.47, HBA 5, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: GBFNBYMSXRCRBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 574.75, ALogP 3.61, HBA 5, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): CCN(C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: PPONHQQJLWPUPH-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 219.29, ALogP 1.23, HBA 4, HBD 1, PSA 50.85, QED 0.83
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Cl
InChIKey: AWIFPDZSQINKHC-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.86, ALogP -1.14, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Cl)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: ARZRCJCTMNAFMV-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 26270 nM (pChEMBL 4.579999923706055)
Descriptors: MW 486.96, ALogP 0.37, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: XXLSGXOKOYWUNH-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.31, ALogP -1.04, HBA 6, HBD 3, PSA 139.42, QED 0.5
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: INHQNOSKEMHHAM-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.34, ALogP -0.55, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): CCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: VSTITNSXQQZXDD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.37, ALogP -0.16, HBA 6, HBD 3, PSA 139.42, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Br)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: MCTSLSUHNRJPGD-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.41, ALogP 0.48, HBA 6, HBD 3, PSA 139.42, QED 0.45
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIKey: OFYWNYOFFZRGTD-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 502.31, ALogP -1.19, HBA 6, HBD 3, PSA 139.42, QED 0.42
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIKey: FEYNLKPAUFBURK-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 516.34, ALogP -0.71, HBA 6, HBD 3, PSA 139.42, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(I)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GMYRCIWZHZQFCB-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 578.41, ALogP 0.32, HBA 6, HBD 3, PSA 139.42, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Cl)[nH]c1Cl)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GRDMLSZQORSINF-HGNGGELXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.28, ALogP -0.5, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: MNYJRTHLXBWSPD-LSJOCFKGSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 628.21, ALogP -0.59, HBA 6, HBD 3, PSA 139.42, QED 0.36
Compound (SMILES): CCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: MYMJQRIIXGBYRP-DLOVCJGASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 642.24, ALogP -0.11, HBA 6, HBD 3, PSA 139.42, QED 0.36
Compound (SMILES): CCCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: ALUVNQTWFGBHRE-DRZSPHRISA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 656.26, ALogP 0.28, HBA 6, HBD 3, PSA 139.42, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GTWVAFQZRLTJKI-XIRDDKMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 704.31, ALogP 0.92, HBA 6, HBD 3, PSA 139.42, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: VSZJRQLOONCQGF-HGNGGELXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 614.18, ALogP -0.6, HBA 5, HBD 4, PSA 150.28, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: PKQZWUNVYCCIES-XLIKFSOKSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 269.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 755.02, ALogP -0.08, HBA 10, HBD 9, PSA 255.32, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIKey: DOWRENKIYTXIHE-XDIGFQIYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 957.23, ALogP -2.5, HBA 13, HBD 12, PSA 343.04, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCC(=O)NCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIKey: JQMNHTYSZNHCJL-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 985.29, ALogP -1.72, HBA 13, HBD 12, PSA 343.04, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCCCC(=O)NCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIKey: DCTRQERVJUJWET-XYPUQJIVSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1013.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIKey: OWKCFFYUTGURHW-IIZANFQQSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 843.13, ALogP -0.73, HBA 11, HBD 10, PSA 284.84, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIKey: KTHAWFPSAOFRDZ-XDIGFQIYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 871.18, ALogP 0.05, HBA 11, HBD 10, PSA 284.84, QED 0.07
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIKey: UJOZELUXKWKUGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist/inverse agonist activity at human CB2 receptors expressed in human Chem4 cell membrane incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 294.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.4, ALogP 5.76, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CC1(C)C2CC[C@@](C)(C2)C1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIKey: DXHUAQFMQWIMBW-SVANQLSFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist/inverse agonist activity at human CB2 receptors expressed in human Chem4 cell membrane incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.5, ALogP 7.57, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)c1nn(-c3ccc(Cl)cc3Cl)c3c1Cc1cc(C4CC4)ccc1-3)C2
InChIKey: XIUWBZFDKMJYGN-QMNWOKLKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist/inverse agonist activity at human CB2 receptors expressed in human Chem4 cell membrane incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.5, ALogP 7.57, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIKey: KETMMCIOZHJPQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist/inverse agonist activity at human CB2 receptors expressed in human Chem4 cell membrane incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.49, ALogP 7.33, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: UQYWHYXGIIUVRF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.43, ALogP 2.85, HBA 7, HBD 1, PSA 70.31, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: JFBXEXDZHRGQKW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.46, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.54
Compound (SMILES): FC(F)(F)Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: WIZRZBVVZFWXPC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 4.04, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): N#Cc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: UCIKHKYLTWWAIV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.44, ALogP 3.01, HBA 7, HBD 0, PSA 73.87, QED 0.54
Compound (SMILES): FC(F)(F)c1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: MDCXCRFNIOMBBJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 4.16, HBA 6, HBD 0, PSA 50.08, QED 0.49
Compound (SMILES): Fc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: VWDJISBNSAISPO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 374.42, ALogP 3.28, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: STAKKESPUWZRGP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.46, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.54
Compound (SMILES): N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: NAHYDLCBWFSEJF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.44, ALogP 3.01, HBA 7, HBD 0, PSA 73.87, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIKey: QMLVNFCJGWPOHF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 386.46, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.54
Compound (SMILES): COc1c(F)cccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: YSENRWGJQXAGSF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1c(C#N)cccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: YWZQAOSFGCCGGW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 411.47, ALogP 3.02, HBA 8, HBD 0, PSA 83.1, QED 0.51
Compound (SMILES): COc1cc(F)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: UBSRKRDOZPXAES-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1cc(C#N)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: VVWQJWNUSDWPGZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.47, ALogP 3.02, HBA 8, HBD 0, PSA 83.1, QED 0.51
Compound (SMILES): COc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: JPBASMDABOPXNH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccc(C#N)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: MZXGHIXHMAWJJF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.47, ALogP 3.02, HBA 8, HBD 0, PSA 83.1, QED 0.51
Compound (SMILES): COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: FDPVPDHJOTXXCZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.48, ALogP 2.25, HBA 8, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cccc(F)c1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: HBBKTKCVLUQSIX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ncccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: WTNWZIWDNZGDTJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccncc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: JFCBFXVYBVDLSU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1cccnc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: XUAWBPQMUFNTOS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): OC1CCCCC1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: PFLHVJRFAPQYCV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.24, HBA 7, HBD 1, PSA 70.31, QED 0.75
Compound (SMILES): COc1ccccc1C1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: GASWIWINIINKDW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.21, HBA 6, HBD 0, PSA 56.07, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1C
InChIKey: MTIZOXXUAPPZTG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.49, ALogP 3.54, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)C(C)C1
InChIKey: QSZLJLMXQZMXAD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.49, ALogP 3.54, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1C[C@@H]2C[C@H]1CN2c1ncnc2c1cnn2-c1ccccc1
InChIKey: TWHZOAJMVSHZKC-ROUUACIJSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.47, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): COc1ccccc1N1C[C@H]2C[C@@H]1CN2c1ncnc2c1cnn2-c1ccccc1
InChIKey: TWHZOAJMVSHZKC-QZTJIDSGSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(-c3ccoc3)cc2)cc1
InChIKey: GZSICQXFYSJPMJ-GRTNUQQKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 318.38, ALogP 4.01, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: PZTIUYOSLCGXHH-UMIAIAFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 4.5, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: QOECKRKOTZOPSW-GRTNUQQKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.42, ALogP 2.59, HBA 4, HBD 2, PSA 67.59, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(N3CCOC3=O)c2)cc1
InChIKey: BOBKEFAGKDQWKR-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.38, ALogP 2.71, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1
InChIKey: DQMDAENYCQWHCP-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.38, ALogP 2.71, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl
InChIKey: SIQOPNNGDZLCED-JUDYQFGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 3.56, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: ZJCLOPWIBMPEKA-KZDWWKKTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 486.57, ALogP 4.34, HBA 6, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4)CC3)c1-2
InChIKey: DPOYJPWOCHCMJG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 461.57, ALogP 3.08, HBA 7, HBD 1, PSA 71.86, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4ccccc4)CC3)nc1-2
InChIKey: MUGFMAHJBSPZPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 461.57, ALogP 3.08, HBA 7, HBD 1, PSA 71.86, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4ccccc4OC)CC3)nc1-2
InChIKey: ZKLZJXGGGOMHIM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.59, ALogP 3.09, HBA 8, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)nc1-2
InChIKey: QRPBGMJWBJNCHY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.62, ALogP 3.7, HBA 7, HBD 1, PSA 71.86, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CC(=O)NCn3ncc4c3-c3ccc(OC)cc3OC4(C)C)CC2)cc1
InChIKey: OGCYKMRKHKZCCI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 491.59, ALogP 3.09, HBA 8, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4ccco4)CC3)nc1-2
InChIKey: AQWDNHQURKZWRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.51, ALogP 3.24, HBA 7, HBD 0, PSA 72.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4ccccc4)CC3)nc1-2
InChIKey: YYSZFBQTFOSIAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 446.55, ALogP 3.64, HBA 6, HBD 0, PSA 59.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4cccs4)CC3)nc1-2
InChIKey: VPTROEDHDNXYHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 0, PSA 59.83, QED 0.59
Compound (SMILES): COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: UBPDZSOJWGTGPP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.49, ALogP 3.54, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ccnc3c2cnn3-c2ccccc2)CC1
InChIKey: NZDWQDUNLQVXSH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.47, ALogP 3.76, HBA 6, HBD 0, PSA 46.42, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(c2nccc3c2cnn3-c2ccccc2)CC1
InChIKey: COSIGDXZSUEKJQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.47, ALogP 3.76, HBA 6, HBD 0, PSA 46.42, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(c2nnnc3c2cnn3-c2ccccc2)CC1
InChIKey: OJCXWBUBYLQYNY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIKey: LSGOESOUFVTROS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1
InChIKey: YAJBHJCFOICLGO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.46, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIKey: SIIFXVJNDOYOQD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.46, ALogP 2.44, HBA 7, HBD 1, PSA 79.28, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2F)CC1
InChIKey: DXJIXNIYGMNIFL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2OC)CC1
InChIKey: DPFPGZSWZKCTBK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.49, ALogP 3.16, HBA 8, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2C)CC1
InChIKey: WCYMZGBRFVGEJB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.49, ALogP 3.46, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1
InChIKey: OBLZUEWTOIEOKI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52