lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CO)o1
InChIKey: DIMKYPXYSFBFGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 477.78, ALogP 6.34, HBA 6, HBD 1, PSA 76.97, QED 0.37
Compound (SMILES): CCCCOCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZIGYLCUJEHQCPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 533.89, ALogP 8.16, HBA 6, HBD 0, PSA 65.97, QED 0.21
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(F)F)o1
InChIKey: ROWXWLHESDVKMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.76, ALogP 7.78, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)O)o1
InChIKey: YXQLDYYPIQCHSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.76, ALogP 6.55, HBA 6, HBD 1, PSA 94.04, QED 0.35
Compound (SMILES): CC(O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BMFBEZBHZNKOEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 491.81, ALogP 6.9, HBA 6, HBD 1, PSA 76.97, QED 0.34
Compound (SMILES): COC(=O)NC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NWBHBTKCUROIPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.86, ALogP 7.26, HBA 7, HBD 1, PSA 95.07, QED 0.28
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(C)(C)O)o1
InChIKey: BIDIJTWRJUNRLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 505.83, ALogP 7.07, HBA 6, HBD 1, PSA 76.97, QED 0.32
Compound (SMILES): C=C(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NGQPTWABWXZNJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 487.82, ALogP 7.88, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccn2)o1
InChIKey: CTLYBRNEJKMPRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 554.87, ALogP 7.82, HBA 7, HBD 0, PSA 78.86, QED 0.21
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2CCCCC2)o1
InChIKey: QMBSLVXKWCEUDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 544.91, ALogP 7.83, HBA 6, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): CCN(C)Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MCDVLCPOOSENDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.88, ALogP 7.3, HBA 6, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCC1CCCCC1
InChIKey: QBGKYFYOFBXHFM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 305.43, ALogP 2.34, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2CCOC2=O)o1
InChIKey: AZQOROZDKMVZPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 546.84, ALogP 6.8, HBA 7, HBD 0, PSA 86.28, QED 0.27
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cccc2)o1
InChIKey: VJSZZEAZRJHGJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.86, ALogP 7.7, HBA 6, HBD 0, PSA 61.67, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cccn2)o1
InChIKey: OXFSTZBYJHAFAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 527.84, ALogP 7.09, HBA 7, HBD 0, PSA 74.56, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cnnn2)o1
InChIKey: OCHGJFRPNCHNPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 529.82, ALogP 5.88, HBA 9, HBD 0, PSA 100.34, QED 0.28
Compound (SMILES): CC[C@H](O)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HVADKVMBUUALGR-MLCQCVOFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 463.58, ALogP 2.69, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): Clc1ccc(-n2nc(-c3nnc(C4(c5ccccc5)CC4)o3)c(Cn3cncn3)c2-c2ccc(Br)cc2)c(Cl)c1
InChIKey: GNZRVYNDYUWMNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 633.34, ALogP 7.38, HBA 8, HBD 0, PSA 87.45, QED 0.18
Compound (SMILES): Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)o3)CC2)cc1
InChIKey: QRYWQUHGTWUBQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 647.36, ALogP 7.69, HBA 8, HBD 0, PSA 87.45, QED 0.18
Compound (SMILES): Clc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)o3)CC2)cc1
InChIKey: YNIPAVLUZDOMRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 667.78, ALogP 8.03, HBA 8, HBD 0, PSA 87.45, QED 0.17
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: XLMJBTKWBBMJFH-XXYXIWIZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Enzymatic assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu-y-[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 uM NS4A cofactor and inhibitor at 30 C. for 10 min.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 688.8, ALogP 4.48, HBA 9, HBD 2, PSA 153.23, QED 0.34
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: NWXBVPNHAHFNDG-ARFSIUBOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Enzymatic assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu-y-[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 uM NS4A cofactor and inhibitor at 30 C. for 10 min.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 674.78, ALogP 4.09, HBA 9, HBD 2, PSA 153.23, QED 0.35
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: FVXYEHGHAUPGHN-AHGLLTTDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 μM NS4A cofactor and inhibitor at 30 C. for 10 min, whereupon the reaction was initiated by addition of 0.5 μM substrate. Inhibitors were dissolved in DMSO, sonicated for 30 sec. and vortexed.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 750.94, ALogP 4.94, HBA 10, HBD 3, PSA 168.92, QED 0.27
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: NSICSOQWNRELKK-ZRLZNKEGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 μM NS4A cofactor and inhibitor at 30 C. for 10 min, whereupon the reaction was initiated by addition of 0.5 μM substrate. Inhibitors were dissolved in DMSO, sonicated for 30 sec. and vortexed.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 771.36, ALogP 5.29, HBA 10, HBD 3, PSA 168.92, QED 0.26
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: IHXGLDBKRROHDN-NBDVMRGUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 μM NS4A cofactor and inhibitor at 30 C. for 10 min, whereupon the reaction was initiated by addition of 0.5 μM substrate. Inhibitors were dissolved in DMSO, sonicated for 30 sec. and vortexed.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 785.39, ALogP 5.68, HBA 10, HBD 3, PSA 168.92, QED 0.24
Compound (SMILES): CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)COOC3)nc1
InChIKey: BRMDMXBOOXVKCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 2.31, HBA 8, HBD 1, PSA 111.66, QED 0.57
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ncc4c3)CCNC2)cc1
InChIKey: CGANQTTYLGBMNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): c1ccc(CC2(c3ccc4sccc4c3)CCNC2)cc1
InChIKey: VVROCSNBKQTQEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.43, ALogP 4.38, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(CC2(c3cnc4[nH]ccc4c3)CCNC2)cc1
InChIKey: DQMQNSKBKIYETN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O
InChIKey: MKYCFUQCPNJXDQ-MYHRABSESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 526.68, ALogP 4.2, HBA 4, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O
InChIKey: MKYCFUQCPNJXDQ-ZIUUJSQJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 526.68, ALogP 4.2, HBA 4, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCC4C=CC=CC43)N2C1=O
InChIKey: OIRIAMGQIQWDIM-FATGPOFKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.6, ALogP 2.04, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCC4C=CC=CC43)N2C1=O
InChIKey: OIRIAMGQIQWDIM-JXAKQNNHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 442.6, ALogP 2.04, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
InChIKey: NZBNCCVQVQBULF-VPOJOSCRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.56, ALogP 1.82, HBA 4, HBD 3, PSA 90.54, QED 0.67
Compound (SMILES): CCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: OAJMQRGCJCQPPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.75, ALogP 6.81, HBA 5, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): CCC(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: YLGASSZSOXBMSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 461.78, ALogP 7.37, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): CCCCC(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: BXPRZTQHNUVJEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.83, ALogP 8.15, HBA 5, HBD 0, PSA 56.74, QED 0.26
Compound (SMILES): CCC(CC)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: ABLKGAFPXACHFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 475.81, ALogP 7.76, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LLUPQAMJQLNFAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.78, ALogP 7.16, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): Cc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DUCSIYKICIYVNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 459.76, ALogP 7.13, HBA 5, HBD 0, PSA 56.74, QED 0.33
Compound (SMILES): Cc1c(-c2nnc(C3CCCCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DUCRSGBDTMMFGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.82, ALogP 7.91, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): Cc1c(-c2nnc(C3CCCCCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FODGWULKYZBREO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.85, ALogP 8.3, HBA 5, HBD 0, PSA 56.74, QED 0.26
Compound (SMILES): Cc1c(-c2nnc(CC3CCCCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IQHKCBDJEDRTQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.85, ALogP 7.98, HBA 5, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): Cc1c(-c2nnc(C3(c4ccccc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YWYGKEDOYAETSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.84, ALogP 7.94, HBA 5, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)c3ccc(Cl)cc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YMGGYAHVYBBCQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 558.3, ALogP 8.84, HBA 5, HBD 0, PSA 56.74, QED 0.22
Compound (SMILES): Cc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LZZPTPHTFIIUMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 556.28, ALogP 8.59, HBA 5, HBD 0, PSA 56.74, QED 0.22
Compound (SMILES): Cc1c(-c2nnc(-c3ccco3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DMFREKFNLUPHNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 471.73, ALogP 7.12, HBA 6, HBD 0, PSA 69.88, QED 0.28
Compound (SMILES): Cc1c(-c2nnc(Cc3ccccn3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SXZYRIBWDBBVMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 496.79, ALogP 6.84, HBA 6, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BHZGXFWFPHVSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 475.81, ALogP 7.41, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): CCCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVHCFYIGMWGABO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.83, ALogP 7.8, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JJZQJQKNDQFOJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.83, ALogP 7.97, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): COCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CJFACYWSEAVGGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.81, ALogP 6.99, HBA 6, HBD 0, PSA 65.97, QED 0.3
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CF)o1
InChIKey: VTEQLISOOFUJJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.77, ALogP 7.32, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): COC(=O)NCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VUPSSAFXLGGMSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 534.83, ALogP 6.7, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C=O)o1
InChIKey: VTRUMOYXGSHZES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.76, ALogP 6.66, HBA 6, HBD 0, PSA 73.81, QED 0.31
Compound (SMILES): COC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CENHQBWVIMZPKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.83, ALogP 7.55, HBA 6, HBD 0, PSA 65.97, QED 0.28
Compound (SMILES): CC(F)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YGBNDLCEKRHJGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 493.8, ALogP 7.88, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LCEISAFONMENRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 489.79, ALogP 7.05, HBA 6, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): C=Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KLNQKGLEGKIFKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.79, ALogP 7.49, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): CC(=O)OCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KSTKWABAMFGXGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 519.82, ALogP 6.91, HBA 7, HBD 0, PSA 83.04, QED 0.27
Compound (SMILES): CC(=O)SCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FRJVQJXNLGRRHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 535.88, ALogP 7.63, HBA 7, HBD 0, PSA 73.81, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)o1
InChIKey: VIYOOPQBSQTYFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 486.79, ALogP 6.91, HBA 6, HBD 0, PSA 80.53, QED 0.31
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccc2)o1
InChIKey: JJWYUHQRMNHZAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 553.88, ALogP 8.43, HBA 6, HBD 0, PSA 65.97, QED 0.21
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2CCOCC2)o1
InChIKey: IOVOUNKBAKILMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 546.89, ALogP 6.68, HBA 7, HBD 0, PSA 69.21, QED 0.28
Compound (SMILES): CC(C)NCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JCETUFGKYCXUMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518.88, ALogP 7.35, HBA 6, HBD 1, PSA 68.77, QED 0.29
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2CCCC2=O)o1
InChIKey: AWQFIWDYQJJHDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 544.87, ALogP 6.97, HBA 6, HBD 0, PSA 77.05, QED 0.27
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2C(=O)CCC2=O)o1
InChIKey: NISPMRVZKUTZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.85, ALogP 6.5, HBA 7, HBD 0, PSA 94.12, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ccnc2)o1
InChIKey: KMYHOEUYBAMJFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.84, ALogP 7.09, HBA 7, HBD 0, PSA 74.56, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)o1
InChIKey: VQVCYPKTNBWXJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.83, ALogP 6.49, HBA 8, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ccnn2)o1
InChIKey: FVDXHPDBVCAWHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 528.83, ALogP 6.49, HBA 8, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ncnn2)o1
InChIKey: SUTKDEUGJICEFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 529.82, ALogP 5.88, HBA 9, HBD 0, PSA 100.34, QED 0.28
Compound (SMILES): CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)o2)CC1
InChIKey: PWQFFQRBKLPONF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.82, ALogP 6.24, HBA 8, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)o2)CC1
InChIKey: XMVOYUABZRDPQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 580.79, ALogP 6.78, HBA 8, HBD 0, PSA 87.45, QED 0.22
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccccc5)CC4)o3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ACIDUOVQXWIJER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 588.89, ALogP 7.27, HBA 8, HBD 0, PSA 87.45, QED 0.19
Compound (SMILES): Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4Cn4cncn4)o3)CC2)cc1
InChIKey: LDJRQIYPZSOSRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 602.91, ALogP 7.58, HBA 8, HBD 0, PSA 87.45, QED 0.19
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: IOFYFYDHJRCFEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 623.33, ALogP 7.92, HBA 8, HBD 0, PSA 87.45, QED 0.18
Compound (SMILES): CS(=O)(=O)Oc1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: FJQFTOSUQJUUCB-KDYLLFBJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by transactivation assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.44, ALogP 2.2, HBA 6, HBD 1, PSA 99.13, QED 0.55
Compound (SMILES): O=S(=O)(Cc1ccccc1)Oc1ccccc1
InChIKey: DTVYDCGCCHOJMQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 248.3, ALogP 2.6, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CCN1CC2CCC1C2)c1ncc(-c2ccccc2)[nH]1
InChIKey: SKZJYAADQQZPGE-SDVLMSEASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.6, ALogP 4.65, HBA 4, HBD 2, PSA 78.09, QED 0.47
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIKey: BNMHWYHZNPGNGP-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.46, ALogP 4.88, HBA 4, HBD 2, PSA 78.09, QED 0.47
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Cl)cc2)[nH]1
InChIKey: DHQXWGLSHGBIEK-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.01, ALogP 4.77, HBA 4, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(Cl)c2)[nH]1
InChIKey: GJEXMJIBOYSWRX-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.01, ALogP 4.77, HBA 4, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: PLVJHUDIKYHLGU-ACEFPKFPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 568.68, ALogP 3.53, HBA 6, HBD 5, PSA 146.59, QED 0.24
Compound (SMILES): CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: YCELWYOPQGUTDN-ACEFPKFPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 568.68, ALogP 3.53, HBA 6, HBD 5, PSA 146.59, QED 0.25
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCC4CC4)cc3)C2)cc1
InChIKey: BRQVGSTYYOHAJE-TXDWVUBVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.69, ALogP 3.53, HBA 6, HBD 5, PSA 146.59, QED 0.23
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C2)cc1
InChIKey: HOTHCRDGQDBOOH-AUPVMFHISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 602.7, ALogP 4.64, HBA 6, HBD 5, PSA 146.59, QED 0.18
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCc4ccccc4)cc3)C2)cc1
InChIKey: OXONULSFJHQURN-STJUJJKNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 616.72, ALogP 4.32, HBA 6, HBD 5, PSA 146.59, QED 0.17
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: CVDCILQPWZQPLG-TXDWVUBVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 582.71, ALogP 3.87, HBA 6, HBD 4, PSA 137.8, QED 0.27
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C2)cc1
InChIKey: FHUAGMIMNACXJX-TXDWVUBVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 596.69, ALogP 2.86, HBA 7, HBD 4, PSA 147.03, QED 0.3
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Fc1ccc(-c2nn3cccc(F)c3c2-c2ccncc2)cc1
InChIKey: VFCFJSWYTMMESK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.3, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: HOWZJLASEFUNIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.59, ALogP 4.96, HBA 6, HBD 1, PSA 83.18, QED 0.46
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: SZMMDBAEOIFVNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: YYFWUVQKYICWEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: XWZNKQSARMNAJJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FNIWYWIHLOTVQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.01, ALogP 3.47, HBA 5, HBD 1, PSA 78.41, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIKey: DBCAVZSSFGIHQZ-YLAYQGCQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.71, ALogP 8.38, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: JZVFJDZBLUFKCA-FXIAWGAOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46