lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nc(C)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1
InChIKey: JUEGEQYABKTKRI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 441.42, ALogP 4.32, HBA 6, HBD 2, PSA 97.1, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1
InChIKey: OIKPUVGIFBCWLO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.39, ALogP 5.03, HBA 6, HBD 2, PSA 97.1, QED 0.39
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cncnc3)cc2n1
InChIKey: XPIBGMJVUKLMNV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.38, ALogP 2.39, HBA 7, HBD 2, PSA 109.99, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cncnc3)cc2n1
InChIKey: FVGMXEKHKSNPMB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 374.41, ALogP 2.7, HBA 7, HBD 2, PSA 109.99, QED 0.57
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(C(F)(F)F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: HEEVZNKQDQTZBT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 445.44, ALogP 4.63, HBA 4, HBD 1, PSA 86.19, QED 0.7
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccs2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: JIRVCGUFWISTBB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.47, ALogP 3.67, HBA 5, HBD 1, PSA 86.19, QED 0.82
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(C)o3)cc2)o1)C1CCCCC1
InChIKey: LSSJSWYYURXHSU-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.53, ALogP 4.53, HBA 5, HBD 3, PSA 113.58, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(CC)cn3)cc(-c3cccnc3)cc2n1
InChIKey: UTHBRSYQYAZHOI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.45, ALogP 3.56, HBA 6, HBD 2, PSA 97.1, QED 0.55
Compound (SMILES): CNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: ULDPAUYYMDRQGQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.39, ALogP 2.91, HBA 6, HBD 2, PSA 97.1, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](C(=O)NC)C3CCCCC3)o2)cc1
InChIKey: QZURNMPULJLKEK-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.48, ALogP 2.73, HBA 4, HBD 3, PSA 100.44, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cccc(C)n3)cn2)o1)C1CCCCC1
InChIKey: YNDBAVWRUDYKFC-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.55, ALogP 4.05, HBA 6, HBD 2, PSA 106.35, QED 0.52
Compound (SMILES): CCc1c(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)ncn1C(C)C
InChIKey: XBXLBWDKYSNLTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.84, ALogP 7.81, HBA 4, HBD 0, PSA 35.64, QED 0.3
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(F)cn3)cc(-c3cccnc3)cc2n1
InChIKey: PRKHQSKTQFWPGJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 377.38, ALogP 3.13, HBA 6, HBD 2, PSA 97.1, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(OC)nc3)cc2n1
InChIKey: BHFMPHXMPOIADT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.43, ALogP 2.71, HBA 8, HBD 2, PSA 119.22, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(N4CCCC4)nc3)cc2n1
InChIKey: XMXREKQYAQTQSR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.52, ALogP 3.3, HBA 8, HBD 2, PSA 113.23, QED 0.49
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: JTWLRQHGXNKRJB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.44, ALogP 3.63, HBA 4, HBD 1, PSA 86.19, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3ccn(C)n3)cc2)o1)C1CCCCC1
InChIKey: XOCYWQPZKYXIBR-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.54, ALogP 3.36, HBA 6, HBD 3, PSA 118.26, QED 0.5
Compound (SMILES): Cc1c(-c2ncn(C(C)C)c2CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WPXWQJQRAJACQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.81, ALogP 6.74, HBA 5, HBD 1, PSA 55.87, QED 0.35
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(Cl)cn3)cc(-c3cccnc3)cc2n1
InChIKey: LXKRVXJCHWCIQA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 393.84, ALogP 3.65, HBA 6, HBD 2, PSA 97.1, QED 0.55
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: BNNBRAKOFFJMAM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 413.42, ALogP 3.89, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2cccc(F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: IHVBPNGXWKLQTI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.45, ALogP 3.49, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: QPDQBBDQBXYDFG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.45, ALogP 3.49, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)o1)C1CCCCC1
InChIKey: HCMPACJNNFMHLB-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.53, ALogP 2.74, HBA 5, HBD 3, PSA 117.51, QED 0.62
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2C(F)(F)F)n1
InChIKey: RUBIIBKQQMGNHO-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.39, ALogP 2.14, HBA 6, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): Cc1cc(=O)n(CCCOc2ccccc2)c(N2CCNCC2)n1
InChIKey: MCJDAUSDPHMHLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.42, ALogP 1.43, HBA 6, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NKBQZUQMWOWSFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.34, ALogP 6.6, HBA 4, HBD 0, PSA 35.64, QED 0.38
Compound (SMILES): CCC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: AHHCJBNTWAHDNY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 358.41, ALogP 3.51, HBA 6, HBD 1, PSA 85.07, QED 0.6
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC)c(=O)c3)cc2n1
InChIKey: QGUJQBAWWLBPDZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 417.47, ALogP 3.09, HBA 7, HBD 2, PSA 106.21, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)o1)C1CCCCC1
InChIKey: QUIXGNWSMNOFEM-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.54, ALogP 3.36, HBA 6, HBD 3, PSA 118.26, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc[nH]n3)cn2)o1)C1CCCCC1
InChIKey: ZACZGYFEWPTMFL-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.5, ALogP 3.07, HBA 6, HBD 3, PSA 122.14, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3ccn(C)n3)cn2)o1)C1CCCCC1
InChIKey: CVSFOKAFQYOYIW-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.53, ALogP 3.08, HBA 7, HBD 2, PSA 111.28, QED 0.54
Compound (SMILES): Cc1c(-c2cn(C3CCCCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DTBAXFXZDCEJJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 485.85, ALogP 8.18, HBA 4, HBD 0, PSA 35.64, QED 0.29
Compound (SMILES): Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)NC4CC4)cn23)nc1
InChIKey: WKJAKTPELBFZGV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 385.43, ALogP 3.45, HBA 6, HBD 2, PSA 97.1, QED 0.56
Compound (SMILES): CCCCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: DGQOFSPXJPBFKY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.47, ALogP 4.08, HBA 6, HBD 2, PSA 97.1, QED 0.47
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: ZYFPATDFWJXJGF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 395.43, ALogP 3.75, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc(C)[nH]n3)cc2)o1)C1CCCCC1
InChIKey: OQVISDBVUHNODH-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.54, ALogP 3.66, HBA 5, HBD 4, PSA 129.12, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc(C)[nH]n3)cn2)o1)C1CCCCC1
InChIKey: UPGFJKGFPNNDAA-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.53, ALogP 3.38, HBA 6, HBD 3, PSA 122.14, QED 0.48
Compound (SMILES): Cc1cc(=O)n(CCCOc2ccccc2F)c(N2CCNCC2)n1
InChIKey: IKPCOAQMUFJFCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 346.41, ALogP 1.57, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1c(-c2cn(C3CCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLCNCVBBXLTIHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.79, ALogP 7.4, HBA 4, HBD 0, PSA 35.64, QED 0.32
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)C2CCCCC2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: SUVANBJNLDDPCX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.51, ALogP 3.62, HBA 4, HBD 1, PSA 86.19, QED 0.81
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2ccc(C#N)cc2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: UAKLTRJUNDQGEG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.47, ALogP 3.23, HBA 5, HBD 1, PSA 109.98, QED 0.79
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(S(=O)(=O)NC)cc2)o1)C1CCCCC1
InChIKey: MUVBCBMUIYHNAG-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.53, ALogP 2.28, HBA 5, HBD 3, PSA 117.51, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc(C)n(C)n3)cn2)o1)C1CCCCC1
InChIKey: VOKHZKLFNRVUEY-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.55, ALogP 3.39, HBA 7, HBD 2, PSA 111.28, QED 0.53
Compound (SMILES): Cc1c(-c2cn(C(C)(C)C)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ROEYMBOPHKREJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.81, ALogP 7.43, HBA 4, HBD 0, PSA 35.64, QED 0.32
Compound (SMILES): Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JUPJTDKQLVRRDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.78, ALogP 7.25, HBA 4, HBD 0, PSA 35.64, QED 0.33
Compound (SMILES): Cc1c(-c2cn(C(C)(C)c3ccccc3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UENAMXBDXIFSQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 487.43, ALogP 7.8, HBA 4, HBD 0, PSA 35.64, QED 0.25
Compound (SMILES): Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1
InChIKey: XGQBLIMXEPFIQW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.39, ALogP 4.15, HBA 6, HBD 1, PSA 88.31, QED 0.5
Compound (SMILES): CCCn1ccc(-c2cc(-c3ncc(C)cn3)n3cc(NC(=O)NCC)nc3c2)cc1=O
InChIKey: GYWZWAMVOFEQQF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.5, ALogP 3.48, HBA 7, HBD 2, PSA 106.21, QED 0.49
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: DRLCFLSKFRZHIJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.43, ALogP 3.75, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(C)cc2)o1)C1CCCCC1
InChIKey: MHKCJBOSTYYRLA-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.45, ALogP 3.68, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)o1)C1CCCCC1
InChIKey: FKSZTVMVORTQHM-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.52, ALogP 5.16, HBA 4, HBD 2, PSA 80.57, QED 0.54
Compound (SMILES): Cc1cc(=O)n(CCCOc2cccc(F)c2)c(N2CCNCC2)n1
InChIKey: UBLMQSMAKCZJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 1.57, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1c(-c2cn(C3CC3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FDHQWYGWTUHXMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 409.32, ALogP 6.35, HBA 4, HBD 0, PSA 35.64, QED 0.39
Compound (SMILES): Cc1c(-c2cn(-c3ccccc3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SKUJRFWLYROKKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.35, ALogP 7.01, HBA 4, HBD 0, PSA 35.64, QED 0.3
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(S(C)(=O)=O)cn3)cc(-c3cccnc3)cc2n1
InChIKey: DXKASNXPOCRCMH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.49, ALogP 2.4, HBA 8, HBD 2, PSA 131.24, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C(C)C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: PWXQYTWWLZHTSG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.47, ALogP 4.12, HBA 6, HBD 2, PSA 97.1, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCOC)c(=O)c3)cc2n1
InChIKey: XRJJMGUVFQTPKV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.5, ALogP 2.72, HBA 8, HBD 2, PSA 115.44, QED 0.45
Compound (SMILES): Cc1c(-c2nc[nH]c2C(C)C)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GJNMOEFPCPQQTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.34, ALogP 6.67, HBA 3, HBD 1, PSA 46.5, QED 0.41
Compound (SMILES): Cc1c(-c2ncc(C(C)C)[nH]2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CXHJLAXQIAEUGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 445.78, ALogP 7.32, HBA 3, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3ccc(C)nc3)cc2n1
InChIKey: KJDNVMISTFWXEK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.42, ALogP 3.3, HBA 6, HBD 2, PSA 97.1, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(C)nc3)cc2n1
InChIKey: PVKBVEDKZQIBPE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.45, ALogP 3.61, HBA 6, HBD 2, PSA 97.1, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC(=O)O)c(=O)c3)cc2n1
InChIKey: HEIWWNZDLYGFJT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 447.46, ALogP 2.15, HBA 8, HBD 3, PSA 143.51, QED 0.41
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)C2CCCCC2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: XXFNZXMNEZHOIU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.49, ALogP 3.88, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cccc(C)n3)cc2)o1)C1CCCCC1
InChIKey: KTVWTLBICMQZIN-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.56, ALogP 4.33, HBA 5, HBD 3, PSA 113.33, QED 0.47
Compound (SMILES): Cc1cc(=O)n(CCCOc2ccc(F)cc2)c(N2CCNCC2)n1
InChIKey: OKEVZZDODQLXEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 1.57, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1cc(=O)n(CCCOc2ccccc2Cl)c(N2CCNCC2)n1
InChIKey: CBDZJEJDYIVITJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 362.86, ALogP 2.08, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): CCn1cnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
InChIKey: WAAXQYYJFWHYDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.75, ALogP 6.69, HBA 4, HBD 0, PSA 35.64, QED 0.36
Compound (SMILES): Cc1c(-c2cnc(C(C)C)[nH]2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KRAINGXZINNBKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 445.78, ALogP 7.32, HBA 3, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1
InChIKey: LPYHBQXASYFYSZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.43, ALogP 2.78, HBA 8, HBD 2, PSA 123.4, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCF)c(=O)c3)cc2n1
InChIKey: RCDQRGVAJLELSV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.46, ALogP 3.04, HBA 7, HBD 2, PSA 106.21, QED 0.48
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2cccc(Cl)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: XNZOQPBFGDNYCQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.91, ALogP 4.01, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cn2)o1)C1CCCCC1
InChIKey: SQFIUEWOPGEFKI-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.86, ALogP 3.42, HBA 4, HBD 2, PSA 84.23, QED 0.84
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(C)=O)cc2)o1)C1CCCCC1
InChIKey: YVBGXCJHHIEFPR-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 397.48, ALogP 3.33, HBA 4, HBD 3, PSA 100.44, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)o1)C1CCCCC1
InChIKey: ZJODONKHBNRCFC-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.45, ALogP 3.38, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): Cc1cc(=O)n(CCCOc2cccc(Cl)c2)c(N2CCNCC2)n1
InChIKey: GMGYWVPKULYZDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.86, ALogP 2.08, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1cccc(-c2cc([C@@H]3CCC[C@H]3C(=O)NC3(c4ccccc4)CCC3)no2)n1
InChIKey: GBKIGNMGKIBKCU-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.51, ALogP 4.82, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cccnc3)cc2n1
InChIKey: CXWZHSNLXAJYMQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.39, ALogP 2.99, HBA 6, HBD 2, PSA 97.1, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nccc(C4CC4)n3)cc(-c3cccnc3)cc2n1
InChIKey: DDRLPPPZBQXPOO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.46, ALogP 3.87, HBA 6, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(OC)nc3)cc2n1
InChIKey: FQOKIWGLCSLEEB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 403.45, ALogP 3.31, HBA 7, HBD 2, PSA 106.33, QED 0.53
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: JVNOVPUUVDZWMR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.46, ALogP 4.37, HBA 4, HBD 1, PSA 86.19, QED 0.71
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: SYXYQNKRRUXROU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.91, ALogP 4.01, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NC)C3CCCCC3)o2)nc1
InChIKey: RDLXLGNXNXMEPV-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.46, ALogP 3.17, HBA 5, HBD 2, PSA 93.46, QED 0.76
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cn2)o1)C1CCCCC1
InChIKey: QFTBNNVRPZGDJF-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.56, ALogP 5.09, HBA 6, HBD 2, PSA 106.6, QED 0.36
Compound (SMILES): Cc1cc(=O)n(CCCOc2ccc(Cl)cc2)c(N2CCNCC2)n1
InChIKey: WRAJZSHZYSINSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.86, ALogP 2.08, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1c(-c2cn(C3CCOCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ORQBNMXEZFSXHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.82, ALogP 7.02, HBA 5, HBD 0, PSA 44.87, QED 0.31
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: RHKFSMZQNMYMGA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.42, ALogP 3.3, HBA 6, HBD 2, PSA 97.1, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nc(C)cc(C)n3)cc(-c3cccnc3)cc2n1
InChIKey: GOCPACVRZTWJMW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.45, ALogP 3.61, HBA 6, HBD 2, PSA 97.1, QED 0.56
Compound (SMILES): CCOC(=O)Nc1cn2c(-c3nccc(C)n3)cc(-c3cnc(N(C)C)nc3)cc2n1
InChIKey: RIPLRMVSSHSJMY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 418.46, ALogP 3.19, HBA 9, HBD 1, PSA 110.43, QED 0.53
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(C#N)cc2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: GXYYDLMRAKDVGZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.45, ALogP 3.48, HBA 5, HBD 1, PSA 109.98, QED 0.79
Compound (SMILES): CC(C)OC(=O)C1CN(C(=O)C2CCOCC2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: IEZIKMUGYMCPMC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.48, ALogP 2.47, HBA 5, HBD 1, PSA 95.42, QED 0.8
Compound (SMILES): Cc1cc(=O)n(CCCOc2ccccc2)c(N2CCNC[C@H]2C)n1
InChIKey: MRQFLYIXMALGOO-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 342.44, ALogP 1.82, HBA 6, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): Cc1c(-c2cn(Cc3ccccc3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VVEMQFNTCWDIFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.83, ALogP 7.72, HBA 4, HBD 0, PSA 35.64, QED 0.25
Compound (SMILES): Cc1nc2cc(-c3nnn(-c4cccnc4)c3C)ccc2s1
InChIKey: TUMXYGIWQHAHFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.38, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): [2H]O[C@@H]1C/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[2H])CC[C@@H]23)C(=C)[C@@H](O[2H])C1
InChIKey: GMRQFYUYWCNGIN-GJPRAFLPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3ccccc23)cc1
InChIKey: WXMGPLMLQJARMG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.23, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cccnc23)cc1
InChIKey: MSHRJYXRXOSYLS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.22, ALogP 3.99, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): c1ccc(-c2ccc(Nc3noc4ccccc34)cc2)cc1
InChIKey: BKHHQJRHPIBTJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.33, ALogP 5.24, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(-c4ccc5[nH]ccc5c4)cccc23)cc1
InChIKey: LQDVKGMXBYIUOZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.37, ALogP 6.74, HBA 3, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)nccc23)cc1
InChIKey: KFVHNNOZNKAWOT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.22, ALogP 5, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): Cn1c(COc2ccccc2C(F)(F)F)nc(N2CCNCC2)cc1=O
InChIKey: NONLLKWVHQMTNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.36, ALogP 1.79, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): [2H]O[C@@H]1CC(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O[2H])=C(C)[C@@H](O[2H])C1
InChIKey: DOIZGAFWGREMOD-JPCFABJLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CC2(CCCCC2)OO1
InChIKey: NFWQSVLWPXHOHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.4, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CCNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: UNGALHHMDYBABX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.56, ALogP 4.9, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(Nc2nsc3ccccc23)cc1
InChIKey: YGBMOGGXSOVXLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.3, ALogP 5.06, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1Nc1noc2ccccc12
InChIKey: UNNTZHMGTYIUTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 278.23, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): CCn1c(COc2cccc(C#N)c2)nc(N2CCNCC2)cc1=O
InChIKey: FOTDUKSSOMBIPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.4, ALogP 1.12, HBA 7, HBD 1, PSA 83.18, QED 0.88
Compound (SMILES): CCn1c(COc2cc(F)ccc2Cl)nc(N2CCNCC2)cc1=O
InChIKey: RVKSMCQQENTFAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.82, ALogP 2.04, HBA 6, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: SRIXGANURWCSOK-MFUDKMSVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Nc2n[nH]c3ccccc23)cc1
InChIKey: AFRZNTCTQMQYMM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.25, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4cccc5cnccc45)ccc23)cc1
InChIKey: YHOGLWOZNXUYKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.38, ALogP 6.81, HBA 4, HBD 1, PSA 50.95, QED 0.36
Compound (SMILES): Cn1c(CCc2ccccc2)nc(N2CCNCC2)cc1=O
InChIKey: UPBKUNKBRJUBHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 298.39, ALogP 0.98, HBA 5, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): Cn1c(COc2ccccc2Cl)nc(N2CCNCC2)cc1=O
InChIKey: CRWHKDXWVBIPFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.81, ALogP 1.42, HBA 6, HBD 1, PSA 59.39, QED 0.92
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(COc2ccccc2C(F)(F)F)n1
InChIKey: XIFVRPRCVBESLU-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor transfected in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 382.39, ALogP 2.18, HBA 6, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): Cc1c(-c2ccc(C(=O)OC(C)C)cc2)nnn1-c1cccnc1
InChIKey: DJDSNSBUMZEBDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 322.37, ALogP 3.2, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): Cc1c(-c2cccc(C(=O)OC(C)C)c2)nnn1-c1cccnc1
InChIKey: TVUGVLXZOFJBCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 322.37, ALogP 3.2, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: UBCWZOKKGDETJW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.41, ALogP 4.11, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
InChIKey: QDHOZPCLAACLAH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(CNc2noc3ccccc23)cc1
InChIKey: SILJKGCTJSPORK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.26, ALogP 4.46, HBA 3, HBD 1, PSA 38.06, QED 0.77