lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(SC/C=N/NC(N)=S)c1
InChIKey: FQVMQBWICHSZHV-WLRTZDKTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by fluorimetric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 253.4, ALogP 2.21, HBA 3, HBD 2, PSA 50.41, QED 0.37
Compound (SMILES): NC(=S)N/N=C/CSc1cccc(Cl)c1
InChIKey: HMTXYFKQIFPUAC-UUILKARUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by fluorimetric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 259.79, ALogP 2.25, HBA 3, HBD 2, PSA 50.41, QED 0.38
Compound (SMILES): CC/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc(Br)c1
InChIKey: CKHUORFXLRBBCU-LTGZKZEYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 431.32, ALogP 5.71, HBA 6, HBD 1, PSA 80.42, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: MHXXAZLCVMJKPJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.51, ALogP 4.97, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NCc1ccccc1
InChIKey: PULWYSDHOXHDQV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 370.45, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: WUKUWTPQBFXVJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.91, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: YFPKASSCFCWWBT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.51, ALogP 4.76, HBA 3, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NC(C)(C)CO
InChIKey: GBVNBSORGOMGLF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 352.43, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): COCCOCCNC(=O)C1c2cc(F)ccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: BPSOBLSKOWSARC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 448.92, ALogP 3.56, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C1c2cc(Cl)ccc2C(=O)N1C(c1cccnc1)c1cccnc1
InChIKey: VDRCYEXLSDKFAR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 434.93, ALogP 4.33, HBA 4, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(O)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: YJBHWEFKIXILMC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 414.51, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1c(NS(C)(=O)=O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: DXLNCZJJJPCMPU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 505.64, ALogP 4.65, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(NS(C)(=O)=O)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: HCECWVJFGDUUDI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 491.61, ALogP 4.34, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1c2c(O)cccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: DMHZIQWWOAXLEG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.51, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc2c(c1C)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: BGAAUQZBXZNYPM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.56, ALogP 5.28, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1c(OC(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: GHSVNXWCDZYCCB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.54, ALogP 5.88, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cc1c(OCF)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZGJOIKIFOITRZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.55, ALogP 5.58, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): Cc1c(OS(C)(=O)=O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: KZZCCNAVINPEKA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 506.62, ALogP 4.61, HBA 5, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: HMIDWZJRKIHHSW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.53, ALogP 4.97, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C1c2cc(C#N)ccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: CKPSFHSLLIJEQN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.52, ALogP 4.84, HBA 3, HBD 1, PSA 73.2, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(C#N)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: FZNPXGFNRAMELC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 423.52, ALogP 4.84, HBA 3, HBD 1, PSA 73.2, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1-c1ccccc1
InChIKey: FQQHMRSWVZMRCH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(F)ccc1-c1ccc(F)cc1
InChIKey: ZEQKKCUEFGOOCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1
InChIKey: OXHJAOYNMMSIPG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(F)ccc1-c1ccccc1
InChIKey: HVNDSMXIHVHCOQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1-c1ccc(F)cc1
InChIKey: QCUCBWDIHUSSPQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)cc1
InChIKey: UUAJWWQHNHXSIP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)cc1)C2C(=O)NC(C)(C)C
InChIKey: OSLAZWKLFGODIK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.52, ALogP 5.12, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)c(F)c1)C2C(=O)NC(C)(C)C
InChIKey: WNFIGYDPTBWKNC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 464.51, ALogP 5.26, HBA 3, HBD 2, PSA 69.64, QED 0.55
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIKey: PLURIBOHSAYLHF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.9, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCC(F)F)c1ccc(F)cc1
InChIKey: YVPMKRVUQAEIQG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.4, ALogP 3.68, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCC(F)F)c1ccc(F)cc1
InChIKey: YFEUJRWINHOSBK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.46, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)(O)c1ccc(Cl)cc1
InChIKey: KNLKBQBHYPJRTH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.91, ALogP 3.66, HBA 3, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): CC(CN1C(=O)c2ccccc2C1C(=O)NCC(F)F)c1ccc(Cl)cc1
InChIKey: PYWJHYZHNABKNX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: ORTPWEWMSRZRJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.88, ALogP 4.17, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(F)cc1
InChIKey: VRMQGBZIVDYVLM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.45, ALogP 4.04, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1
InChIKey: RRRDZFQRNJTKHL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 B (SINGLE PROTEIN), Homo sapiens
UniProt: P63146
Assay: Inhibition of human recombinant Rad6B using ubiquitin and histone H2A and ubiquitin-activating enzyme E1 preincubated for 1 hr before ubiquitin and histone H2A addition by SDS-PAGE and immunoblotting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.34, ALogP 2.46, HBA 9, HBD 2, PSA 146.16, QED 0.38
Compound (SMILES): CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIKey: BZZGKSYGAMOYCQ-IDHHARJASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.46, ALogP 4.88, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIKey: DHQFYEJMFMYGCV-DLJWJMOOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.79, ALogP 1.71, HBA 9, HBD 5, PSA 139.92, QED 0.31
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)nc1O
InChIKey: RRHZGBUHZBKXTI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 203.2, ALogP 0.46, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2)nc1O
InChIKey: SCKLCHBZXJDXMB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 217.23, ALogP 0.66, HBA 4, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): O=c1[nH]nc(CCCc2ccccc2)nc1O
InChIKey: LAOKUEKNBSJXER-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.25, ALogP 1.05, HBA 4, HBD 2, PSA 78.87, QED 0.82
Compound (SMILES): O=c1[nH]nc(SCc2ccccc2)nc1O
InChIKey: HDNJAEWUEMUHPD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 235.27, ALogP 1.16, HBA 5, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(CSc2n[nH]c(=O)c(O)n2)cc1
InChIKey: PLGXCUMNCWHFOJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.38, ALogP 2.46, HBA 5, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): O=c1[nH]nc(SCCc2ccccc2)nc1O
InChIKey: XWUICAWMJWOEJL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.29, ALogP 1.21, HBA 5, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): O=c1[nH]nc(SCc2ccc(Cl)cc2)nc1O
InChIKey: YRBQQBOHRRJZEB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.71, ALogP 1.82, HBA 5, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=c1[nH]nc(SCc2ccc(Cl)c(Cl)c2)nc1O
InChIKey: FTHVOQLASVBHOL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.16, ALogP 2.47, HBA 5, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): O=c1[nH]nc(SCc2ccc(I)cc2)nc1O
InChIKey: LRXWIRPLXWGTCT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.16, ALogP 1.77, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CC(C)C[C@@H](NC(=O)CC(NC(=O)[C@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O
InChIKey: GVCLUQUSDQUHGE-OCESARCHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 454.35
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: FYRGCNALHUEGIG-GJZGRUSLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 350.22
Compound (SMILES): COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: HZJJGJFERHRLCB-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 364.25
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: HWPLIQKUQGRWFY-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 348.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)B(O)O
InChIKey: JHFWWIFBVREJLE-IRXDYDNUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 376.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1)B(O)O
InChIKey: HSLNJWMBARSHCF-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 374.29
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H1975 cells incubated for 3 hrs by ELISA method
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12
InChIKey: SMDVXOGKDHVOGV-SQJMNOBHSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.56, ALogP 4.61, HBA 5, HBD 1, PSA 80.64, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: CTVCBNWBAGMMPO-UAELITTMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2360.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZXCSIVUQPNAIJY-LCQMPJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1098.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ATVWNFORRVGXLR-QCOJBMJGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 716.88, ALogP -2.15, HBA 9, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NCELXKVCDIKKSQ-LLINQDLYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 700.91, ALogP -2.64, HBA 10, HBD 11, PSA 282.75, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(N)=O
InChIKey: BXQNABIITMVCTE-YRGKHQBWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 832.96, ALogP -5.07, HBA 12, HBD 14, PSA 375.17, QED 0.02
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human Flag-tagged KDM4A expressed in human HeLa cells assessed as increase in H3K9me3 level after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: NYKBXXGHEMXSBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 4.97, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: RAUALYDCIUPMKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 4.46, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12
InChIKey: FNBWHWMNQCOYDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 4.55, HBA 5, HBD 2, PSA 76.9, QED 0.47
Compound (SMILES): Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.91, ALogP 5.48, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): NNC(=O)Cc1nnn[nH]1
InChIKey: TWKUAKLZOIABHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human KDM4A (1 to 359 residues) expressed in competent Escherichia coli BL21-CodonPlus-RIL cells using H3K9me3 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by FDH coupled enzyme assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 142.12, ALogP -2.27, HBA 5, HBD 3, PSA 109.58, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
InChIKey: FGWRXWLVTSXYQR-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylstat as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.43, ALogP 4.4, HBA 1, HBD 0, PSA 7.12, QED 0.63
Compound (SMILES): CCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[I-]
InChIKey: FDZFSRUEUQDPOK-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylstat as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by fluorescence polarization assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.48, ALogP 4.79, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
InChIKey: FKGOBFPQRRZPLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIAPaCa2 cells assessed as increase in H3K9me3 level after 48 hrs by Hoechst 33258 staining based immunofluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.57, ALogP 5.14, HBA 6, HBD 0, PSA 52.98, QED 0.52
Compound (SMILES): CC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIKey: AXXWOGFDUUBRJX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.64, ALogP 6.03, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1
InChIKey: MDJUSPMHOFFRAY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.63, ALogP 5.43, HBA 7, HBD 2, PSA 93.21, QED 0.44
Compound (SMILES): CC1(C)CC(c2ccc(C(F)(F)F)cc2C2(F)CNC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIKey: FXSRKEVVPAPAOG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 541.59, ALogP 5.42, HBA 6, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1Cl
InChIKey: XKKIMTUXTXDZDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.9, ALogP 4.93, HBA 6, HBD 1, PSA 81.18, QED 0.58
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1Cl
InChIKey: PWRMOWHHZTVLNC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.91, ALogP 5.53, HBA 5, HBD 1, PSA 68.29, QED 0.54
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIKey: GUGZIAOSXOELAU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.59, ALogP 5.25, HBA 6, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIKey: FWXQDOFFQWJCRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.57, ALogP 4.65, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1nncs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIKey: NYKHTPZMAQHTTP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.57, ALogP 4.65, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1(F)CNC1
InChIKey: HSAOOZKZRSLRJO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.54, ALogP 4.65, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: MIIOBHGQUATGFU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.56, ALogP 5.28, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1O[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: ODGJROVGEWFAHJ-HXUWFJFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.56, ALogP 5.27, HBA 8, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: HIWLPNGXXFNDGE-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.54, ALogP 6.07, HBA 7, HBD 1, PSA 90.41, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIKey: RBKFFAHEKFRLAT-OPAMFIHVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 564.61, ALogP 6.04, HBA 8, HBD 1, PSA 95.34, QED 0.29
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIKey: KGEQIACBWYVPHG-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratridine by IX red membrane potential dye-based FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.59, ALogP 5.24, HBA 7, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIKey: ADYYIBQLBAETTP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 513.65, ALogP 5.44, HBA 4, HBD 2, PSA 37.54, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: RHKXSSLIDHBJJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 389.89, ALogP 5.65, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): O=C(CO[N+](=O)[O-])N1N=C(c2ccc(F)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: IZJGLXLLLUFYQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.31, ALogP 2.62, HBA 7, HBD 0, PSA 128.18, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NCC(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SOUWQCNGEBHJRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 4.59, HBA 6, HBD 1, PSA 104.91, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IDXCLYNESCMNJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.47, ALogP 4.73, HBA 6, HBD 1, PSA 104.91, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: ABAIIOYUVSMSNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.38, ALogP 3.25, HBA 5, HBD 1, PSA 104.91, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: KFIJYBXSQREASD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.43, ALogP 3.46, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): CCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: WWLFCQLHCAEMAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 369.46, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: RZLZELGICQMPFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.49, ALogP 4.24, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): CCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: JKAFEYNVKSARQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.52, ALogP 4.63, HBA 5, HBD 1, PSA 51.16, QED 0.69
Compound (SMILES): CCCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: ACIKAIVCJBOQAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.54, ALogP 5.02, HBA 5, HBD 1, PSA 51.16, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCCCO)c(OC)c3CN1CC2
InChIKey: BTJSYOUOQORWBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.46, ALogP 2.83, HBA 6, HBD 2, PSA 71.39, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCC4CC4)c(OC)c3CN1CC2
InChIKey: NLTDKVOJLVQOQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 381.47, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)C(C)N(Cc1cccc(O)c1OC)CC2
InChIKey: YNWOXNVJEXAREA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.4, ALogP 3.23, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
InChIKey: MOZKRTYYLZZUTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.79, HBA 5, HBD 2, PSA 62.16, QED 0.82
Compound (SMILES): CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
InChIKey: GNLGMKYJFCVWMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.18, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BFRXPUWFFUXTML-QQAODYGRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 29360 nM (pChEMBL 4.53000020980835)
Descriptors: MW 645.93, ALogP 8.58, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XOISDXOOPFKPPH-GNKHBCFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 714.82, ALogP 9.02, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BZDICYRSPZNHNV-LGSBFBEMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 556.78, ALogP 7.35, HBA 5, HBD 1, PSA 89.9, QED 0.29