lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: HABJJBKAYOUYTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 468.54, ALogP 2.61, HBA 7, HBD 3, PSA 120.6, QED 0.51
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cn1
InChIKey: HMNQFOZPGCBNJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 434.5, ALogP 2.53, HBA 7, HBD 3, PSA 102.59, QED 0.55
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)nc1
InChIKey: KWARNOGWLHQIKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 434.5, ALogP 2.53, HBA 7, HBD 3, PSA 102.59, QED 0.55
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCC[C@]31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-GJZUVCINSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCC[C@@]31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-BKMJKUGQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCCC[C@]31c1ccc(C(=O)O)cc1
InChIKey: GNYIFRIYMYLWAP-KCWPFWIISA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.55, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CCNC(=O)[C@@H](C)N
InChIKey: SKPCTMWFLGENTL-SCSAIBSYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 105000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 116.16, ALogP -0.53, HBA 2, HBD 2, PSA 55.12, QED 0.51
Compound (SMILES): CNCCN1CCC(C)CC1
InChIKey: OUCLILLLTYQVKW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
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: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
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: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
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: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
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: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.48, ALogP 4.66, HBA 6, HBD 1, PSA 77.88, QED 0.61
Compound (SMILES): C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)n2)cc1
InChIKey: BLMNXXGEDNNOQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as hydrolytic activity using acetylthiocholine iodide as substrate measured for 15 mins by Ellmans assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 747.87, ALogP 4.84, HBA 12, HBD 0, PSA 145.26, QED 0.08
Compound (SMILES): Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: AHOIVVKRHCTFHO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
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: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
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: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
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: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
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: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 48030 nM (pChEMBL 4.320000171661377)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 29340 nM (pChEMBL 4.53000020980835)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 614.18, ALogP -0.6, HBA 5, HBD 4, PSA 150.28, QED 0.32
Compound (SMILES): Cc1c(OC(=O)N(C)C)c(=O)ccn1-c1ccccc1
InChIKey: BMBMKRGOLSJXFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Pacific electric ray AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 272.3, ALogP 2.21, HBA 4, HBD 0, PSA 51.54, QED 0.84
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 12 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 12 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 12 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 53.1 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 12 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 143.6 nM (pChEMBL 6.840000152587891)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 12 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 10.1 nM (pChEMBL 8)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 12 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 467.4, ALogP 5.76, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): Cl.O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(C3CC3)ccc1-2
InChIKey: NPZNCYZCJITRAG-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.43, ALogP 5.95, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1ccc1cc(C3CC3)ccc12
InChIKey: NHAXEIJCSQLMSA-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.41, ALogP 6.49, HBA 4, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CCCCC3)ccc1-2
InChIKey: KZJDOQZRHKPWRO-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.48, ALogP 6.93, HBA 4, HBD 1, PSA 50.16, QED 0.32
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 520.5, ALogP 7.57, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): CC1(C)C2CC[C@@](C)(C2)C1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(C3CC3)ccc1-2
InChIKey: ARDNEOGSWZAOQZ-PRKHVJKDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 534.53, ALogP 7.77, HBA 3, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): CC1(C)C2CC[C@@](C)(C2)C1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1ccc1cc(C3CC3)ccc12.Cl
InChIKey: DSKWIRCAHMRWBG-SMGHXYRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.52, ALogP 8.31, HBA 3, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): CC1(C)C2CC[C@@](C)(C2)C1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CCCCC3)ccc1-2
InChIKey: JQQJYXHLHWEBFQ-MHXTWFNFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 562.59, ALogP 8.74, HBA 3, HBD 1, PSA 46.92, QED 0.27
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.49, ALogP 7.33, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIKey: YKEYPBUZXWNTJV-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 4211 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.37, ALogP 5.37, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(NN1CCOCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIKey: HLXNVPNDEUWPNO-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 4033 nM (pChEMBL 5.389999866485596)
Descriptors: MW 469.37, ALogP 4.6, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2)N1CCCCC1
InChIKey: ROZQDKPANZDCLF-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 6.25, HBA 3, HBD 0, PSA 38.13, QED 0.37
Compound (SMILES): CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3cc(C5CC5)ccc3-4)C1C2
InChIKey: BTFYPKAHJNXBRG-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.53, ALogP 7.62, HBA 3, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1ccc1cc(C3CC3)ccc12
InChIKey: DKXALUWKQJKLPW-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 cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 465.38, ALogP 6.1, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: UQYWHYXGIIUVRF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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): COc1cc(C#N)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: VVWQJWNUSDWPGZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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): COc1ccc(C#N)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: MZXGHIXHMAWJJF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1cnccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: VIQZRYQYRCDPTA-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 = 1510 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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): COc1ccccc1N1CCC(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: LVVDHQDOHCRLCL-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 = 1200 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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): COc1ccccc1N1C[C@H]2C[C@@H]1CN2c1ncnc2c1cnn2-c1ccccc1
InChIKey: TWHZOAJMVSHZKC-QZTJIDSGSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-incubated with 30 mM fructose 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] 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 = 40 nM (pChEMBL 7.400000095367432)
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] 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 = 25 nM (pChEMBL 7.599999904632568)
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] 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 = 54.8 nM (pChEMBL 7.260000228881836)
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: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 188.5 nM (pChEMBL 6.71999979019165)
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] 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 = 90.5 nM (pChEMBL 7.039999961853027)
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] 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 = 29.7 nM (pChEMBL 7.53000020980835)
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] 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 = 589.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 349.48, ALogP 3.56, HBA 3, HBD 2, PSA 58.36, QED 0.89