lovingscience/chembl-v37-raw-activities huggingface dataset:
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 5 mins followed by addition of acetylthiocholine iodide 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 165.1 nM (pChEMBL 6.78000020980835)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 0.5 mM beta-NAD+
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
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: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 69.43 nM (pChEMBL 7.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 5517 nM (pChEMBL 5.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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): COc1cc(C#N)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: VVWQJWNUSDWPGZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1 nM (pChEMBL 9)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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): OC1CCCCC1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: PFLHVJRFAPQYCV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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): COc1ccccc1N1C[C@@H]2C[C@H]1CN2c1ncnc2c1cnn2-c1ccccc1
InChIKey: TWHZOAJMVSHZKC-ROUUACIJSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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: 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 = 22.5 nM (pChEMBL 7.650000095367432)
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: 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 = 42.6 nM (pChEMBL 7.369999885559082)
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: 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 = 61.5 nM (pChEMBL 7.210000038146973)
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 = 84 nM (pChEMBL 7.079999923706055)
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: 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 = 28 nM (pChEMBL 7.550000190734863)
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: 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 = 33.5 nM (pChEMBL 7.46999979019165)
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: 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 = 51.2 nM (pChEMBL 7.289999961853027)
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: 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 = 61.4 nM (pChEMBL 7.210000038146973)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 4923 nM (pChEMBL 5.309999942779541)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.57, ALogP 3.08, HBA 7, HBD 1, PSA 71.86, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4OC)CC3)c1-2
InChIKey: RSHFORFJBYLIHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
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(c4ccccc4OC)CC3)nc1-2
InChIKey: ZKLZJXGGGOMHIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.59, ALogP 3.09, HBA 8, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)c1-2
InChIKey: YCDKBLKJPZTRIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 489.62, ALogP 3.7, HBA 7, HBD 1, PSA 71.86, QED 0.57
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)nc1-2
InChIKey: QRPBGMJWBJNCHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.59, ALogP 3.09, HBA 8, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4ccco4)CC3)c1-2
InChIKey: QLYVLKRHUFTDIK-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 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)c4ccco4)CC3)nc1-2
InChIKey: AQWDNHQURKZWRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.51, ALogP 3.24, HBA 7, HBD 0, PSA 72.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4ccccc4)CC3)c1-2
InChIKey: VNHMVXGWVQNAGP-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 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)c4ccccc4)CC3)nc1-2
InChIKey: YYSZFBQTFOSIAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cells after 90 mins by liquid scintillation spectrophotometer
Measurement: Ki = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.55, ALogP 3.64, HBA 6, HBD 0, PSA 59.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4cccs4)CC3)c1-2
InChIKey: OMNFAFXJJUAYRX-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): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4cccs4)CC3)nc1-2
InChIKey: VPTROEDHDNXYHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells after 30 mins by [35S]-GTPgammaS binding assay relative to control
Measurement: EC50 = 391.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 0, PSA 59.83, QED 0.59
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c2c1ccc1cc(C3CC3)ccc12)N1CCCCC1
InChIKey: NGWXKAIBJDEUIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 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 464.4, ALogP 6.99, HBA 3, HBD 0, PSA 38.13, QED 0.33
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CCCCC3)ccc1-2
InChIKey: UDODNEIIAQUSRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293-EBNA cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 495.45, ALogP 6.54, HBA 4, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): COc1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccccc1OC
InChIKey: QAPUBEVAKIWUPS-PHEQNACWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 336.39, ALogP 3.96, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CC2(C1)CN(c1ncnc3c1cnn3-c1ccccc1)C2
InChIKey: CSGQFQMCESGGNS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.47, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: UBPDZSOJWGTGPP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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(c2nnnc3c2cnn3-c2ccccc2)CC1
InChIKey: OJCXWBUBYLQYNY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52