lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: YYTHPXHGWSAKIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 291.81, ALogP 4.81, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: HJKNANBCCFIUBG-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: HFWROKPXAPGNOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 285.42, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: COXZTUCUTWYLEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.37, ALogP 3.85, HBA 6, HBD 3, PSA 98.5, QED 0.6
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1
InChIKey: MEQSMKIFBMBPQX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pAkt
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 509.42, ALogP 3.39, HBA 8, HBD 4, PSA 131.43, QED 0.37
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnn2C)cn1
InChIKey: MHVFDATVTOZXQW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pAkt
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.49, ALogP 4.04, HBA 7, HBD 4, PSA 112.97, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: BPGIPYJOESFNQI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pAkt
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.47, ALogP 3.87, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: APMQKHHNTLVDQD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pAkt
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.44, ALogP 3.48, HBA 8, HBD 4, PSA 126.5, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2)NO
InChIKey: HQKPXSLXHXNAIC-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.34, ALogP 2.36, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccc(/C=C/C(=O)NO)cc3C2=O)cc1
InChIKey: FCBXDOAZFCPVJO-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 3.66, HBA 3, HBD 2, PSA 69.64, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccccc3)cc1)C2)NO
InChIKey: BVZHTKWRPZSTLC-UKTHLTGXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.44, ALogP 4.03, HBA 3, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3cccnc3)cc1)C2)NO
InChIKey: IALIYKZOWZSJRW-UXBLZVDNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.42, ALogP 3.42, HBA 4, HBD 2, PSA 82.53, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccncc3)cc1)C2)NO
InChIKey: IFRRSKDLVRTGSJ-XBXARRHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.42, ALogP 3.42, HBA 4, HBD 2, PSA 82.53, QED 0.4
Compound (SMILES): CC(C(O)c1ccc2[nH]c(=O)oc2c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: SBUUMDUQHYKBLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.42, ALogP 2.67, HBA 5, HBD 3, PSA 89.7, QED 0.64
Compound (SMILES): CC(C(O)c1ccc2c(c1)COC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: VZCRXAJULSYPCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.45, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): CC(C(O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: KMTMWUFYNBUHOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.45, ALogP 2.56, HBA 5, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): CC(C(O)c1ccc2c(c1)CNC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: LIIMZDKZANZWFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.47, ALogP 2.87, HBA 4, HBD 4, PSA 84.83, QED 0.64
Compound (SMILES): CC(C(O)c1ccc2c(c1)CN(C)C(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: KFKPYSORIJDHRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.49, ALogP 3.21, HBA 4, HBD 3, PSA 76.04, QED 0.72
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: FDCWDCYSJSNMNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 398.48, ALogP 3.12, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIKey: KEUFKEFYFXTLDW-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 450.46, ALogP 1.81, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: LHLMXUIIDZMSKK-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.57, ALogP 3.24, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1
InChIKey: JJYNUAMIRAIFBQ-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: ZEYAHFUIXMLOML-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): CCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C
InChIKey: ONYNFACZHHCTDA-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: ARPFWVKYXJZULB-DLBZAZTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a after 10 seconds
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.01, ALogP 3.74, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: JFYTYRHCPJCFLR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.52, ALogP 6.57, HBA 3, HBD 3, PSA 78.01, QED 0.26
Compound (SMILES): Cn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: KMHLLIVOKPLPEQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.53, ALogP 6.55, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: JWBYOHPEBDBAKD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.55, ALogP 6.58, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: DCIIPAVLKWKYHU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 474.56, ALogP 7.03, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: CPFISVQCSDMJIK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.58, ALogP 7.07, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1
InChIKey: BTCDYNBRQIAZPE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 492.55, ALogP 6.98, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to His-tagged human recombinant FABP4 expressed in Escherichia coli BL21 (DE3) by fluorescence assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCc1cc(C(=O)O)[nH]n1
InChIKey: ZHDMNUKZNCXRJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 182.22, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: OVSRJGILQQUNBM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.56, ALogP 7.97, HBA 3, HBD 1, PSA 59.67, QED 0.25
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: PIMIZGGCAMLEJJ-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 329.27, ALogP 3.34, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: NRMWWURWZRGVIQ-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(CN(C2CCOCC2)[C@H]2CCNC2)cccc1C(F)(F)F
InChIKey: OVZCYWBNBLGMMB-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 342.4, ALogP 3.36, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): COc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: IVMHSWRHRXAZNE-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 304.43, ALogP 2.35, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Fc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C(F)(F)F
InChIKey: VWGQRLFYWPDXNG-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.37, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: WMWARSGGACJLII-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.41, ALogP 2.34, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: NUAORYLXEWKQRZ-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.38, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): c1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1
InChIKey: KAVHHDMCLXFYPS-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)c(F)c1F
InChIKey: RVDUVVPILREHEK-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.35, ALogP 2.45, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: BXCVNDLGUWFNBK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of MIP1-alpha from CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): [3H]c1c(Cl)ccc(COc2cccc(C(=O)O)c2OCc2ccc(Cl)c([3H])c2Cl)c1Cl
InChIKey: RZFRHJXGOFXNIG-BGVJATAGSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to aFABP
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.15, ALogP 7.16, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1
InChIKey: QXVPRNBTJIQOSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCc2ccccc2)CC(=O)O)c1
InChIKey: HIVZYXZNRQARJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.57, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCCc2ccccc2)CC(=O)O)c1
InChIKey: OKAJTZNCNFNXOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 484.6, ALogP 5.79, HBA 5, HBD 1, PSA 75.8, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)c1
InChIKey: LJZHNKCEYGGJMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)c1
InChIKey: HBRAVDOKKHPFKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: ATLVKBLXBQNFLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc3ccccc23)c1
InChIKey: NICLRQUMPVQLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)c1
InChIKey: XUBYXZHNJJOWHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cc3ccccc3[nH]2)c1
InChIKey: YNXRFWZPBMIXCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 495.58, ALogP 5.84, HBA 5, HBD 2, PSA 91.59, QED 0.24
Compound (SMILES): CCCCCCCN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: HPMCRWIRWDSQIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.61, ALogP 6.13, HBA 5, HBD 1, PSA 75.8, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CCOCc2ccccc2)CC(=O)O)cc1
InChIKey: WEJIGJHEKHEJBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.6, ALogP 5.37, HBA 6, HBD 1, PSA 85.03, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3c(c2)OCO3)cc1
InChIKey: COCLDEIMTMDHQO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.55, ALogP 5.09, HBA 7, HBD 1, PSA 94.26, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DTWOWMJMAWJRCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HJUKWDHJEFRHJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KKTNEVSIJGCPKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc3ccccc23)cc1
InChIKey: WBALXMXWDUKHNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)cc1
InChIKey: GCTXYQMUIGPOAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1
InChIKey: UGNCHYOBPJJLAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.53, ALogP 4.75, HBA 6, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: AZZUNYXUAWUJFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.05, ALogP 7.27, HBA 6, HBD 1, PSA 88.94, QED 0.17
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TR-beta-1 expressed in CHO cells assessed as TRAF-beta-1-driven gene transactivation by alkaline phosphatase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: HNHRKBWCJIABCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR-beta-1 expressed in CHO cells assessed as TRAF-beta-1-driven gene transactivation by alkaline phosphatase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.16, ALogP 5.24, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-WDYNHAJCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CC(C)CC1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VCELGISYJREWRH-SXOMAYOGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 578.16, ALogP 3.5, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CCC(C)C1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AWOJJPZZOHGJMY-FJFCPSMQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 578.16, ALogP 3.5, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CCCCCCC1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AZJWJBAXGKDQCY-WDYNHAJCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 606.21, ALogP 4.43, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(Cc2ccccc2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RHHUKGGTCWPXCS-IHLOFXLRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 612.18, ALogP 3.7, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(c2ccc(Cl)cc2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PFQKGIPLZOAHHD-WDYNHAJCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 632.6, ALogP 4.06, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(C2CCOCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GQMIABUSQPZJIB-IZLXSDGUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 606.17, ALogP 2.88, HBA 8, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human recombinant sst2 receptor
Measurement: Kd = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): CC1CCC(C2(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H]3CN(C)CCN3)CC2)CC1
InChIKey: OHUUAUIQJKMPAV-RICNADKYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 571.78, ALogP 3.11, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCC(C)(C)CC3)CC2)C1
InChIKey: LNCCYFHBELRZJF-RRPNLBNLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 585.81, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human MIAPaCa cells by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: MJJJUBXJMQFNNM-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.58, ALogP 4.54, HBA 5, HBD 2, PSA 99.06, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: MSLPPMUTXCBVLE-HZCBDIJESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 508.63, ALogP 4.36, HBA 8, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: MQRWKSMRQVMZEN-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.3, ALogP 3.55, HBA 4, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4Cl)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: DZHMNRMMNFEUNL-MEMLXQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: WKOXXQWORKCMDZ-GXXHEZNASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.3, ALogP 2.56, HBA 4, HBD 2, PSA 87.98, QED 0.62
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: ZBNVNRCRULQVAR-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.49, ALogP 3.27, HBA 5, HBD 2, PSA 99.06, QED 0.56
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: LLXSJJHSWWXYCR-GRKNLSHJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 563.72, ALogP 4.28, HBA 6, HBD 2, PSA 118.8, QED 0.45
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: YETDQFJRLHRQJD-HZCBDIJESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.66, ALogP 4.37, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1cccc(F)c1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: OOVJOXGELNYKFE-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: SLQWQWLTTFJRHB-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.4, ALogP 1.47, HBA 5, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: SLSHNBKPDGBYGO-HOTGVXAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 449.47, ALogP 2.63, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: QXLSWSCOFPRNEK-HOTGVXAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.46, ALogP 2.25, HBA 5, HBD 2, PSA 99.06, QED 0.63
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BLQYPJAWNZQHRK-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.49, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: LJPQZPJJLKMWAU-HKUYNNGSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 501.48, ALogP 3.31, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2c(F)cccc2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: QTUJLNUNFRGPFA-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2-c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VUPCWWCOABEJQL-DQEYMECFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.59, ALogP 4.84, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): CC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: JKVDIAKIGVRXLZ-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 4.05, HBA 5, HBD 2, PSA 99.06, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FNIODIAGYLWZRY-WGSAOQKQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: XAHPKDQGKQJQGR-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.45, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RYZCDHLOJRGBKD-KBPBESRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.49, ALogP 2.35, HBA 7, HBD 2, PSA 111.95, QED 0.63
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: JRUMBBNIAMXSAG-WMZOPIPTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 508.55, ALogP 3.5, HBA 7, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: HRRZJMMKIKNUDN-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.35, ALogP 4.34, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: LTHZWJXJHAGGMX-QIKUIUABSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 529.64, ALogP 5.65, HBA 5, HBD 2, PSA 105.21, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HXWLKAXCQLXHML-WGOZWDAUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HPGCVHHKMXXSAL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.42, ALogP 4.21, HBA 5, HBD 3, PSA 103.37, QED 0.42