lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccsc2)c(=O)n1C
InChIKey: IBBHFCIAWFFJHH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 322.39, ALogP 3.06, HBA 6, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(F)c2)c(=O)n1C
InChIKey: FOPPVQWVXVOECD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 334.35, ALogP 3.14, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: HKKARTJTFOQKHN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.49, ALogP 2.48, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccc3nonc3c2)c(=O)n1C
InChIKey: AQANLXRKJQOOTJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.36, ALogP 2.54, HBA 8, HBD 0, PSA 91.63, QED 0.48
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccco2)c(=O)n1C
InChIKey: ITVCDIDTNKWPHW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.33, ALogP 2.59, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccoc2)c(=O)n1C
InChIKey: BQWIIBFNFPILEU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 306.33, ALogP 2.59, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): CCCCn1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(C#N)c1=O
InChIKey: OLOQLIWDGDPVOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.47, ALogP 2.25, HBA 7, HBD 0, PSA 78.05, QED 0.81
Compound (SMILES): CCCc1cnc2c(C#N)c(N3CCN(c4ccccc4)CC3)ccn12
InChIKey: MBXYDQQMZSJNRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.45, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): N#Cc1c(N2CCN(c3ccccc3)CC2)ccn2c(-c3ccccc3)cnc12
InChIKey: WLDCYITZBHAYSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 379.47, ALogP 4.2, HBA 5, HBD 0, PSA 47.57, QED 0.54
Compound (SMILES): CCc1cnc2c(C#N)c(N3CCN(c4ncccn4)CC3)ccn12
InChIKey: ZYEGAYHGEQOYEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.4, ALogP 1.88, HBA 7, HBD 0, PSA 73.35, QED 0.73
Compound (SMILES): CCCc1cnc2c(C#N)c(N3CCN(c4ncccn4)CC3)ccn12
InChIKey: LLLLOHWLVHBXQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.43, ALogP 2.28, HBA 7, HBD 0, PSA 73.35, QED 0.72
Compound (SMILES): N#Cc1c(N2CCN(c3ncccn3)CC2)ccn2c(CCC3CC3)cnc12
InChIKey: QRPRFFOTUBRFFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.46, ALogP 2.67, HBA 7, HBD 0, PSA 73.35, QED 0.68
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cc(C(O)CO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: BBIAGHXHPFRZTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.45, ALogP 4.16, HBA 6, HBD 2, PSA 70.65, QED 0.51
Compound (SMILES): Cl.NC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIKey: LLDRSXVFNGFBIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.4, ALogP 3.92, HBA 5, HBD 1, PSA 73.28, QED 0.58
Compound (SMILES): CC(C)c1nnc2ccc([S+]([O-])c3ccc(F)cc3F)cn12
InChIKey: DUOWALCMAPFRMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.35, ALogP 3.3, HBA 4, HBD 0, PSA 53.25, QED 0.7
Compound (SMILES): Cl.Fc1ccc(Sc2ccc3nnc(-c4ccc(F)cc4F)n3c2)c(F)c1
InChIKey: GLCCWLGLKDXCJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 375.35, ALogP 5.1, HBA 4, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): CC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)cn12
InChIKey: XDRMSWQNHWHORV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.8, ALogP 4.94, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): CC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Cl)n12
InChIKey: FPTAFUWSKLBKGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.24, ALogP 5.59, HBA 4, HBD 0, PSA 30.19, QED 0.56
Compound (SMILES): COC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIKey: CFEIZRZCBZMJML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.41, ALogP 4.61, HBA 6, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.Cl
InChIKey: HNJSOJMDGRVCPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 396.42, ALogP 4.19, HBA 5, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): CC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Br)n12
InChIKey: IVTPJDUUJMGPCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.69, ALogP 5.7, HBA 4, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: PBQUJALWEDBRLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 423.92, ALogP 6.06, HBA 4, HBD 0, PSA 56.26, QED 0.4
Compound (SMILES): C=Cc1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c(C)c1.Cl
InChIKey: BGCAUSDTMWKUSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.44, ALogP 5.78, HBA 4, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): Cl.O=C(O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1
InChIKey: MHYDDUNRILZFSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 383.38, ALogP 4.52, HBA 5, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): CC(C)c1nnc2ccc(C(=O)c3ccc(F)cc3F)cn12
InChIKey: RIKWVPYTIFRKNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 301.3, ALogP 3.36, HBA 4, HBD 0, PSA 47.26, QED 0.7
Compound (SMILES): N#Cc1c(N2CCN(c3ncccn3)CC2)ccn2c(CC(F)(F)F)cnc12
InChIKey: IEDYNHIHAZMUGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.37, ALogP 2.43, HBA 7, HBD 0, PSA 73.35, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.Cl
InChIKey: DUCCVHJLTVDZLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 397.41, ALogP 4.61, HBA 6, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1
InChIKey: JWRIUHZELXTXLP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 500.02, ALogP 7.34, HBA 4, HBD 0, PSA 56.26, QED 0.25
Compound (SMILES): CC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: ZKWGHUZHNLJDBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.43, ALogP 3.18, HBA 6, HBD 2, PSA 70.65, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIKey: PUAOVFXYYJCZRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.45, ALogP 4.49, HBA 5, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): Cl.Fc1ccc(Sc2ccc3nnc(C4CCNCC4)n3c2)c(F)c1
InChIKey: PUONSVIIVSBKHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.41, ALogP 3.63, HBA 5, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): Cl.NC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1
InChIKey: PEHVIWSYHKZEHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.4, ALogP 3.92, HBA 5, HBD 1, PSA 73.28, QED 0.58
Compound (SMILES): Cl.O=C(O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIKey: KODGLCWFMYSRCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 383.38, ALogP 4.52, HBA 5, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): Cc1cc(Br)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: RWPLDCZCWNKKCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.29, ALogP 5.9, HBA 4, HBD 0, PSA 30.19, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIKey: TWLFKZVTCSUTPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 411.43, ALogP 4.92, HBA 6, HBD 0, PSA 56.49, QED 0.45
Compound (SMILES): CC(C)c1nnc2ccc(Sc3ccc(Br)cc3C(F)(F)F)cn12.Cl
InChIKey: OLZPUZPGWITFAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.27, ALogP 5.79, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCC(N)=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: FPCHWWLFFKVFGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.47, ALogP 3.35, HBA 6, HBD 2, PSA 102.38, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: FIBKNBRHNMFARZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 440.48, ALogP 3.86, HBA 6, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): CC(C)c1nnc2ccc(Sc3ccc(F)cc3C(F)(F)F)cn12.Cl
InChIKey: MPTNFLLDHMDMBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.36, ALogP 5.16, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): CC(=O)OCC(=O)N1CCC(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1.Cl
InChIKey: NTAXIGSMYHSTDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.48, ALogP 3.43, HBA 7, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): Cc1cc(CNCCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: DRHBEIDUKOMOQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.49, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: HCTXKWONPAUSSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.41, ALogP 4.83, HBA 5, HBD 1, PSA 67.49, QED 0.53
Compound (SMILES): CC(C)c1nnc2ccc(Sc3ccc(Cl)cc3Cl)cn12.Cl
InChIKey: GPTUKJOOLRDMGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 338.26, ALogP 5.31, HBA 4, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: JLJJLNUDOXQBNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.42, ALogP 4.23, HBA 5, HBD 1, PSA 73.28, QED 0.56
Compound (SMILES): Cl.O=C(CO)N1CCC(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1
InChIKey: FBUGAALXXLZBDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 404.44, ALogP 2.86, HBA 6, HBD 1, PSA 70.73, QED 0.72
Compound (SMILES): CC(C)c1nnc2ccc(Sc3ccc(F)cc3F)c(Cl)n12
InChIKey: XDFGHQBNCYQDDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 339.8, ALogP 4.94, HBA 4, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: YYDPUXBLDMRZQE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.53, ALogP 7.2, HBA 4, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: MOQUFKNADUILIJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.5, ALogP 6.9, HBA 4, HBD 0, PSA 56.26, QED 0.32
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CC(C)C)c2)c1
InChIKey: PDIDLFFWXHKWMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.55, ALogP 7.45, HBA 4, HBD 0, PSA 56.26, QED 0.28
Compound (SMILES): COc1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: SYTLPMIZCIQSJE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 487.5, ALogP 6.43, HBA 5, HBD 0, PSA 65.49, QED 0.32
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)C)c2)c1
InChIKey: MVQGOFQHJVGQCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 513.58, ALogP 7.84, HBA 4, HBD 0, PSA 56.26, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1
InChIKey: HXANPPNXWQVOEO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 475.46, ALogP 6.56, HBA 4, HBD 0, PSA 56.26, QED 0.31
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(Cl)cc(S(C)(=O)=O)c2)c1
InChIKey: QRIKQMLMSCHVRS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.92, ALogP 7.08, HBA 4, HBD 0, PSA 56.26, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.45, ALogP 6.12, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@H]1CC(=O)O)c1sccc1C
InChIKey: YVXKVESMVWOZMB-INIZCTEOSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GAT3 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.56, ALogP 5.19, HBA 4, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)cc1
InChIKey: WZCBNYKLBHHBIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.39, ALogP 2.37, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N(C)C)n2)o1
InChIKey: INYFOQAJCACBLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1789 nM (pChEMBL 5.75)
Descriptors: MW 337.38, ALogP 2.44, HBA 6, HBD 1, PSA 84.15, QED 0.77
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)no1
InChIKey: XLBMHRLYCRFBSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.32, ALogP 1.85, HBA 7, HBD 2, PSA 120.07, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cscn3)nc(N)n2)o1
InChIKey: SZWDBUROEKYYEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 315.36, ALogP 2.01, HBA 7, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: PKMNMSCDYRNEDJ-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.51, ALogP 5.28, HBA 4, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: JUZWEMPFFFBUCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.45, ALogP 4.17, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@H](O)C[C@H]1CC(=O)O)c1sccc1C
InChIKey: LJBQPELFQMHCCO-JKSUJKDBSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GAT3 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2cccc(F)c2)nc(N)n1
InChIKey: ZHVWEQPYUMWWRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 337.36, ALogP 2.5, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIKey: HFYPTENHTPNXGP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium response
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.33, ALogP 3.89, HBA 6, HBD 1, PSA 127.05, QED 0.39
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1
InChIKey: YBXYWOXGCPZQIZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.75, ALogP 2.6, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1
InChIKey: ZPEBYGRZMWFEJS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium response
Measurement: IC50 = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.29, ALogP 2.47, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CWVWMDVAAGIKEJ-IBYINHFXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.41, ALogP 3.15, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-XLIONFOSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: RSVUNKKDIROCQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.38, ALogP 2.5, HBA 3, HBD 2, PSA 75.95, QED 0.78
Compound (SMILES): CNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XJPCNUDKTWEBSY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 314.41, ALogP 2.76, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: LTTDETGPYPVMCP-QOFIXJPPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat osteosarcoma cells assessed as induction of 24-hydroxylase reporter gene transcription by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AVHPWUACYYPSMI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 328.44, ALogP 3.15, HBA 3, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: CQNQTEGBNDNNMO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): CC(C)NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BNWDHFFDZARHMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCNC3CCCC3)c12
InChIKey: HTHJJCBRKUSTFT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.5, ALogP 4.08, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AHCAMFIUFHMBFK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.44, ALogP 3.1, HBA 3, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): CCN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XTGQHXCVZRGUAO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.46, ALogP 3.49, HBA 3, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: VQZPGRFOOZNFEY-XWVXGHASSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat osteosarcoma cells assessed as induction of 24-hydroxylase reporter gene transcription by luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.62, ALogP 5.46, HBA 3, HBD 3, PSA 60.69, QED 0.41
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: QLWQDZYKUNIPIY-OKIQOVQXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat osteosarcoma cells assessed as induction of 24-hydroxylase reporter gene transcription by luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 388.59, ALogP 5.07, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12
InChIKey: GRBCPJNRLNFZRM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.48, ALogP 3.64, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCC3)c12
InChIKey: WLLDZAMGIXUOIX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.5, ALogP 4.03, HBA 3, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCCC3)c12
InChIKey: MCPOSCCUUUPTRR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC1CCCCN1CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BOQKMDDOTKOYRK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: UHMPCVGLSKFXHR-NAQZCRMNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Inhibition of VDR-induced 24-hydroxylase transcription in rat osteosarcoma cells after 16 hrs by luciferase reporter gene assay
Measurement: ED50 = 0.007 nM (pChEMBL 11.149999618530273)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC1CCCN(CCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)C1
InChIKey: JBNMIXNIEIEPSS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.53, ALogP 4.28, HBA 3, HBD 1, PSA 53.17, QED 0.72
Compound (SMILES): CCN(C)CCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: FWMIXTKPPHIFDD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.49, ALogP 3.89, HBA 3, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CC(C)NCCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: YHPHFVMVXIQRCD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.49, ALogP 3.93, HBA 3, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCN3CCCCC3)c12
InChIKey: IZXAGSUHTCPYKG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells after 10 mins by scintillation counting
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1
InChIKey: XQFRUIPQODDPMN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.3, ALogP 1.95, HBA 6, HBD 2, PSA 83.64, QED 0.8
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RHLAOVPNOGWMLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.4, ALogP 4.82, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1
InChIKey: ZVUJPFSWEVYLFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 330.82, ALogP 3.81, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCC[C@H]3C)cc2Cl)cn1
InChIKey: QNYQRZYDZSRQND-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.85, ALogP 4.2, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCC(C)C3)cc2Cl)cn1
InChIKey: WGPFQCFVRYXRSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.85, ALogP 4.05, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: LGCIZDYPKPLDMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.87, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): CCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: JFVQMYLXIIQSQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.9, ALogP 4.98, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): CCCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: UJXARZKVVMYUID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.93, ALogP 5.37, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CCCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: SZTSAJHGMRUJJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.9, ALogP 4.83, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CC[C@@H]1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: LGCIZDYPKPLDMP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.87, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): CC[C@H]1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: LGCIZDYPKPLDMP-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.87, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): CC[C@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Reversible inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccc(Br)cc1
InChIKey: PVEJMVVRBFYQAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.26, ALogP 2.86, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RBPSUSGZEBUPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.49, ALogP 3.68, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): N#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIKey: BFDSPWGICSDYBD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.38, ALogP 1.97, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccccn1
InChIKey: MKLQBCOPDOCXHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccncc1
InChIKey: CBCKZQJVGZGJSZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Clc1cccc(-c2ccc(NC3CCOCC3)nn2)c1Cl
InChIKey: KTNOERNSGGRPNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 324.21, ALogP 4.04, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): Clc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: CESQFNDENJVVBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 275.74, ALogP 2.63, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): Cc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: UTJHKVSSIAKLDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 2.29, HBA 4, HBD 0, PSA 38.25, QED 0.82