lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIKey: GGXGAHUHZPSFRR-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.37, ALogP 0.22, HBA 8, HBD 4, PSA 168.59, QED 0.41
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YFDRYCDHDMZGBD-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of human recombinant biotinylated receptor for advanced glycation end product expressed in Escherichia coli DE3 assessed as inhibition of binding to amyloid beta (1 to 42) after 60 mins by TMB-ELISA
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 507.47, ALogP 7.58, HBA 5, HBD 1, PSA 50.28, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1
InChIKey: ZNAYQMLUMSHALT-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of human recombinant biotinylated receptor for advanced glycation end product expressed in Escherichia coli DE3 assessed as inhibition of binding to amyloid beta (1 to 42) after 60 mins by TMB-ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 507.47, ALogP 7.58, HBA 5, HBD 1, PSA 50.28, QED 0.24
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1
InChIKey: HACIQJUXQZLQEN-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 310.36, ALogP 2.06, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: RVEJWGYZBXCGGM-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 393.49, ALogP 2.71, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: RVEJWGYZBXCGGM-KXBFYZLASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 5601 nM (pChEMBL 5.25)
Descriptors: MW 393.49, ALogP 2.71, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): CC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BRMLQSDHYPTXMV-YLJYHZDGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 407.52, ALogP 3.1, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: PYXRQSYDODFUOC-MWLCHTKSSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3421 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.37, ALogP 0.79, HBA 6, HBD 2, PSA 84.83, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2F)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: FVSFTKVUXVUPHI-RDTXWAMCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: JPRBQBBNWFDFSU-AUUYWEPGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: GGDJPBJMQBKBTC-AUUYWEPGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1
InChIKey: RHYNVXDLIQWYAD-FOIQADDNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.52, ALogP 2.72, HBA 7, HBD 1, PSA 85.27, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: JBTGYAXCRIIETN-RDTXWAMCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 394.48, ALogP 2.1, HBA 7, HBD 1, PSA 88.93, QED 0.73
Compound (SMILES): Cc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: YZDGDEYKWUSLMC-AUUYWEPGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.51, ALogP 2.41, HBA 7, HBD 1, PSA 88.93, QED 0.71
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: SLGDRDRKRVINOQ-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 409.49, ALogP 1.81, HBA 8, HBD 1, PSA 101.82, QED 0.7
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: NSQQRRZNJBQREO-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 409.49, ALogP 1.81, HBA 8, HBD 1, PSA 101.82, QED 0.7
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 395.47, ALogP 1.5, HBA 8, HBD 1, PSA 101.82, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2=O)n1
InChIKey: XNGLPHCLSUAVMS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.51, ALogP 5.98, HBA 6, HBD 0, PSA 60.92, QED 0.27
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DMKRZIKUGNDODB-XOJMLDNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 314.43, ALogP 3.49, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DQLFFCLXGURTNR-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 328.45, ALogP 3.88, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): CC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: GNDYBZKXORBCFO-KVAKACLVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 352.47, ALogP 3.88, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): CCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VZGAHAQWKVTWEF-RAPVPNNWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 366.5, ALogP 4.27, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: UEXJOVAPPMYIFD-WIFUEDSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.53, ALogP 4.66, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: MIGLDPOAWBGCRQ-MLJDGYFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.56, ALogP 5.05, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): CCCCCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: PKPMKVLHGZEUSZ-MFKATJNZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.64, ALogP 6.22, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](OCC#CCO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZPIOCFSUWNGHMH-KVAKACLVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.47, ALogP 2.85, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(C4CCCCC4)cc23)cc1
InChIKey: DNKAGWPFLKTMAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.53, ALogP 7.47, HBA 2, HBD 2, PSA 57.36, QED 0.31
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: UPKUTTZIOLUAIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.58, ALogP 7.82, HBA 3, HBD 2, PSA 57.36, QED 0.25
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: WHDBIDNTUDFXDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.58, ALogP 6.83, HBA 3, HBD 2, PSA 80.42, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: SVHGEDVSMMGBNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.58, ALogP 6.5, HBA 4, HBD 2, PSA 91.5, QED 0.28
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: HFDJAPMETZJFMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc(OC)c1OC
InChIKey: NSLRZPFBJXVLON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 520.56, ALogP 7.12, HBA 5, HBD 2, PSA 85.05, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: ANKZTTJVYLPVRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.51, ALogP 7.1, HBA 3, HBD 2, PSA 66.59, QED 0.29
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ncnc3[nH]cnc23)cc1
InChIKey: DGADXHKVMAJZTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.36, ALogP 4.22, HBA 4, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ncnc3[nH]ccc23)cc1
InChIKey: FMVKIPNKXJXTQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.38, ALogP 4.82, HBA 3, HBD 2, PSA 70.25, QED 0.49
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1
InChIKey: JBLFPGGFDBDDSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 354.39, ALogP 5.43, HBA 2, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): COCn1c(-c2ccccc2)nc(-c2ccc(F)cc2)c1-c1ncnc2[nH]cnc12
InChIKey: DECMYQMYXLBUBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 2989 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.42, ALogP 4.29, HBA 6, HBD 1, PSA 81.51, QED 0.48
Compound (SMILES): COCn1c(-c2ccccc2)nc(-c2ccc(F)cc2)c1-c1ccnc2[nH]ccc12
InChIKey: HBFOEPDZNVUJBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 398.44, ALogP 5.5, HBA 4, HBD 1, PSA 55.73, QED 0.43
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c4ccccc4c23)cc1
InChIKey: XFWCBRBLQAFBNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 6.58, HBA 2, HBD 2, PSA 57.36, QED 0.35
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(-c4ccccc4)cc23)cc1
InChIKey: AZFUYVNWRUXRLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.49, ALogP 7.09, HBA 2, HBD 2, PSA 57.36, QED 0.31
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(Cc4ccccc4)cc23)cc1
InChIKey: JGFVSMPXUUKCGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.51, ALogP 7.02, HBA 2, HBD 2, PSA 57.36, QED 0.3
Compound (SMILES): CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: GPJMPGWBMWJZEY-HFYAYSLXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 8264 nM (pChEMBL 5.079999923706055)
Descriptors: MW 649.86, ALogP 4.05, HBA 6, HBD 4, PSA 136.71, QED 0.18
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O
InChIKey: UZFAOTIMARRSKT-QRMRYRAMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 665.86, ALogP 3.03, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O
InChIKey: UZFAOTIMARRSKT-TYUOOWEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 665.86, ALogP 3.03, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CC(C)CN(C)C(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O
InChIKey: XOPQRGGKQAVXBQ-XXTIZMNHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 679.88, ALogP 3.37, HBA 7, HBD 4, PSA 148.15, QED 0.18
Compound (SMILES): CO[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: NLGTXVWPBSJCDY-XXTIZMNHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 679.88, ALogP 3.68, HBA 7, HBD 4, PSA 145.94, QED 0.17
Compound (SMILES): CC(C)CNC[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O
InChIKey: DCQRAHJGOCAAHA-ZGWOGYLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 651.87, ALogP 3.5, HBA 7, HBD 5, PSA 139.87, QED 0.15
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@H](CN[C@H](C(=O)NCC(C)C)[C@H](C)O)Cc4ccccc4)cc13)N(C)S(=O)(=O)CC2
InChIKey: PQSORGYMZCKRDU-QLADTWODSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 597.78, ALogP 2.44, HBA 7, HBD 4, PSA 132.77, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C)C(=O)NCC(C)C
InChIKey: LWOMHNWWEBISDH-NSGJQZOKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 625.84, ALogP 3.22, HBA 7, HBD 4, PSA 132.77, QED 0.22
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC(C)(C)S(=O)(=O)N2C)C(=O)NCC(C)C
InChIKey: WPEFUXWXSZSMFS-NAYUSWPISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 653.89, ALogP 3.99, HBA 7, HBD 4, PSA 132.77, QED 0.21
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@H](CN[C@H](C(=O)NCC(C)C)[C@H](C)O)Cc4ccccc4)cc13)N(C)S(=O)(=O)C1(CC1)C2
InChIKey: ZOJOACOPQFLFHF-ONALNCHISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 623.82, ALogP 2.97, HBA 7, HBD 4, PSA 132.77, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)C(=O)NC(C)C
InChIKey: RMFNZPLDSHNPGA-NSGJQZOKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 637.85, ALogP 3.5, HBA 7, HBD 4, PSA 132.77, QED 0.23
Compound (SMILES): Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
InChIKey: MEPWBBDBUKHMRO-LPHFKDDMSA-N
Target: Protective antigen (SINGLE PROTEIN), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of matrix metalloprotease activated Bacillus anthracis Protective antigen-mediated cytotoxicity in HT1080 cells compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 5.6, HBA 6, HBD 4, PSA 105.64, QED 0.29
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: PIDYOOGTVDDMEE-UHFFFAOYSA-N
Target: Protective antigen (SINGLE PROTEIN), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of matrix metalloprotease activated Bacillus anthracis Protective antigen-mediated cytotoxicity in HT1080 cells compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 2.39, HBA 4, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LAGGXQARFATZQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 517.55, ALogP 2.78, HBA 6, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(C2CCCCC2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ODGZOAFYYQRYBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 585.67, ALogP 4.49, HBA 6, HBD 2, PSA 94.64, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VMGFEHAHCAZMLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 579.62, ALogP 4.36, HBA 6, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)c1
InChIKey: GGWPUOWLBCAARF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 593.65, ALogP 4.67, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: KXCLISIPSBYMDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 593.65, ALogP 4.67, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SABHZVVZROODBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 597.61, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HYOQGXCEMYPYRN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 597.61, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UMQDSQPGKGJAGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 647.62, ALogP 5.38, HBA 6, HBD 2, PSA 94.64, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: PYYQUBQDJYGJLH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 609.65, ALogP 4.37, HBA 7, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccn2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DMURRWZLAUOOTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 580.61, ALogP 3.75, HBA 7, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: POVISUPNMKAOHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 615.05, ALogP 4.41, HBA 7, HBD 2, PSA 107.53, QED 0.36
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(Cl)ccc2O)c1
InChIKey: VOMWEDLABGMDLG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 271.7, ALogP 3.28, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): N#Cc1cccc(NC(=O)c2cc(Cl)ccc2O)c1
InChIKey: MGTMVZVPLYCBNP-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.69, ALogP 3.17, HBA 3, HBD 2, PSA 73.12, QED 0.88
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2cc(Cl)ccc2O)c1
InChIKey: APRLJIKXNXQBNL-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 303.79, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: FJIIZNKTKISOBM-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.57, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1O
InChIKey: FRVRBHNCPAKNHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CCOCC4)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: WZXRULRBAGDYBG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.65, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4(O)CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: ZZOLRZQGZRZBGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 517.65, ALogP 3.99, HBA 10, HBD 1, PSA 86.92, QED 0.41
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4(F)CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: PCEGARMVPFXTSY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.64, ALogP 4.97, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4CCCOC4)c(OC)nn23)c(OC)c1
InChIKey: PEJMHJFMNXDVDN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.65, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4CCCCO4)c(OC)nn23)c(OC)c1
InChIKey: NUZHCEQVONIEHZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 501.65, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: FVXWEXLIZAIKIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.62, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.39
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4CCCO4)c(OC)nn23)c(OC)c1
InChIKey: OUNSEAVGTPJUNW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.62, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.39
Compound (SMILES): COCCN(CC1CC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: UJWRJYFTWMTZIQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.58, ALogP 4.1, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)C4CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: NFOXKSLQJXDWGK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 487.62, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.41
Compound (SMILES): CCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: KXOURLLAJJVEDL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.58, ALogP 4.24, HBA 9, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: IFYKMCAPVKAGQX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.61, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCC4CC4)C4CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: JJLIASYGDONREH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.65, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: COWJNZFMPUADKV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.64, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(C(C)C)C4CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: MKPOOMSRMMYJOB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.61, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.45
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC(C)C)C4CCOCC4)c(OC)nn23)c(OC)c1
InChIKey: WSQARFXTEBMJAN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 489.64, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)C1CCOCC1
InChIKey: CENCUGOWNJYUIQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.64, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(C#N)cc3OC)csc12)C1CCOCC1
InChIKey: FVSOFTHRHPHMQC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.57, ALogP 4.36, HBA 9, HBD 0, PSA 81.25, QED 0.5
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(Cl)cc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: ZOEBQJWEMYNPDT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.03, ALogP 5.28, HBA 8, HBD 0, PSA 57.46, QED 0.42
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3ccc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: FTLFIUVUKOOEPX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 445.59, ALogP 4.62, HBA 8, HBD 0, PSA 57.46, QED 0.48
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)C1CCOCC1
InChIKey: MKMSLJYQGXJIQH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Antagonist activity at human CRF2 receptor assessed as inhibition of CRF-induced intracellular cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 5.41, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(C#N)cc3OC)csc12)C1CCOCC1
InChIKey: IQWNUGIQDQKHFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.6, ALogP 4.75, HBA 9, HBD 0, PSA 81.25, QED 0.45
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CCOCC4)CC4CC4)c(C)nn23)c(OC)c1
InChIKey: JSLAUXCCGLTBDJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.65, ALogP 5.18, HBA 8, HBD 0, PSA 57.46, QED 0.39
Compound (SMILES): COCc1cc(OC)c(-c2c(C)sc3c(N(CC4CCOCC4)CC4CC4)c(C)nn23)c(OC)c1
InChIKey: STIRPLJDIDQVGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.68, ALogP 5.49, HBA 8, HBD 0, PSA 57.46, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(F)ccc32)cc1NC1CCN(C)CC1
InChIKey: LYRRRUVFXGJDFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG by microbeta scintillation counting
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 431.53, ALogP 3.84, HBA 6, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1
InChIKey: ZPUAIXYROPYWKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG by microbeta scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.99, ALogP 4.35, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIKey: XRDVQWJPAZZLKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Nc1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2cc(-c3ccccc3)nn12
InChIKey: OYSZUPHUSDPWJI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of aggregation of human DHFR-fused amyloid beta (1 to 42) expressed in yeast harboring erg6delta assessed as increase in yeast viability measured up to 20 hrs in presence of MTX
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.85, ALogP 3.46, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: YGDJRSABKQRHHV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of aggregation of human DHFR-fused amyloid beta (1 to 42) expressed in yeast harboring erg6delta assessed as increase in yeast viability measured up to 20 hrs in presence of MTX
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.69, ALogP 3.89, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)sc1Cl
InChIKey: HVJZTEOCIVDJJN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of aggregation of human DHFR-fused amyloid beta (1 to 42) expressed in yeast harboring erg6delta assessed as increase in yeast viability measured up to 20 hrs in presence of MTX
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.35, ALogP 4.85, HBA 4, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCCCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: BGJUYFUGIDPBBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.41, ALogP 3.32, HBA 3, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): COCCCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: RNXFXOKURDMGIR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.41, ALogP 2.56, HBA 4, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: ARQAMTJPUBWYEU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.36, ALogP 2.54, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: DZHNFBYCLJKJID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 315.33, ALogP 2.14, HBA 4, HBD 4, PSA 99.69, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(C(=O)NO)cc1
InChIKey: RGZUDRIVUNALGI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.48, ALogP 2.8, HBA 5, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)N(CCCO)Cc1ccc(C(=O)NO)cc1
InChIKey: MQGIMYGUJWRQDY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.41, ALogP 2.23, HBA 5, HBD 4, PSA 111.13, QED 0.42