lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc2c(cc1N1CCCC1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: XTDQXKBBNGMXFC-UNOMPAQXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase (unknown origin) using ATP and SB2 substrate incubated at 37 degC for 2 hrs by kinase-Glo reagent based luminescent kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.48, ALogP 5.77, HBA 3, HBD 4, PSA 89.26, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: DANLZOIRUUHIIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at 2-chloro-5-nitro-N-o-tolylbenzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-5-nitro-N-o-tolylbenzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 444.8, ALogP 5.76, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1
InChIKey: RUEKRLSPXAQNCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.8, ALogP 5.6, HBA 4, HBD 1, PSA 71.67, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)cc1
InChIKey: GMCJUSQYDSWBGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.83, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3cccnc23)cc1
InChIKey: QOLJEDPALOAFHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 445.78, ALogP 5, HBA 5, HBD 1, PSA 84.56, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccncc23)cc1
InChIKey: KLVMTXDMJCHLSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.78, ALogP 5, HBA 5, HBD 1, PSA 84.56, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIKey: UQDDFGJSMMIHQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.83, ALogP 5.35, HBA 4, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2cn3ccnc(-c4c(Cl)cccc4C(F)(F)F)c3n2)cc1
InChIKey: BYCASSJHTRXSIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.77, ALogP 5.43, HBA 4, HBD 1, PSA 67.49, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cn3c(n2)C(c2c(Cl)cccc2C(F)(F)F)OCC3)cc1
InChIKey: DJRVJMXQENJDJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.79, ALogP 5.04, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O
InChIKey: UAAUZNSONHHQQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.8, ALogP 5.31, HBA 5, HBD 2, PSA 91.9, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIKey: LTTBADSZQZHNMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.79, ALogP 5.74, HBA 4, HBD 1, PSA 71.67, QED 0.31
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(C2=CCC(C(=O)O)CC2)c2ccccn12
InChIKey: PVQJAHJILZAYMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.83, ALogP 5.51, HBA 4, HBD 1, PSA 71.67, QED 0.53
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc([C@H]2CC[C@H](C(=O)O)CC2)c2ccccn12
InChIKey: PPNHIYVYFFQQAM-JOCQHMNTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.84, ALogP 5.6, HBA 4, HBD 1, PSA 71.67, QED 0.53
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccn12
InChIKey: PPNHIYVYFFQQAM-BETUJISGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.84, ALogP 5.6, HBA 4, HBD 1, PSA 71.67, QED 0.53
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(C(=O)O)CC2)c2ccccn12
InChIKey: GMKDGMOOAQPPOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.83, ALogP 4.54, HBA 5, HBD 1, PSA 74.91, QED 0.59
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(O)(C(=O)O)CC2)c2ccccn12
InChIKey: VXTVNROSDAZWQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 467.83, ALogP 3.65, HBA 6, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@H](C(=O)O)[C@@H](O)C2)c2ccccn12
InChIKey: PSVGIMRVVSJLCX-NHYWBVRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.83, ALogP 3.51, HBA 6, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CCC[C@@H](NC(=O)c1cscn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: DRHBLXHMGABRON-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 401.92, ALogP 4.91, HBA 6, HBD 2, PSA 79.8, QED 0.59
Compound (SMILES): CCC[C@@H](NC(=O)c1nc(C)cs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: NCNPWLYEFJWJGR-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.95, ALogP 5.22, HBA 6, HBD 2, PSA 79.8, QED 0.55
Compound (SMILES): CCC[C@@H](NC(=O)c1ncco1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: JJGVVTUZGGAWOK-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.86, ALogP 4.44, HBA 6, HBD 2, PSA 92.94, QED 0.62
Compound (SMILES): CCC[C@@H](NC(=O)c1cocn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: SRERJMKNAVYTHG-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 385.86, ALogP 4.44, HBA 6, HBD 2, PSA 92.94, QED 0.62
Compound (SMILES): CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cccnc2)c(Cl)c1
InChIKey: DEASRRJCWRFJGS-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 387.9, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.62
Compound (SMILES): CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(OC)nc2)c(Cl)c1
InChIKey: DZBZVBJGXOPZQC-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 417.92, ALogP 4.61, HBA 7, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(F)nc2)c(Cl)c1
InChIKey: WVUWGBPQSNOYEU-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.89, ALogP 4.74, HBA 6, HBD 2, PSA 79.8, QED 0.55
Compound (SMILES): CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cnc(C)s2)c(Cl)c1
InChIKey: LEQMVFLCHQFJKY-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.95, ALogP 4.97, HBA 7, HBD 2, PSA 79.8, QED 0.58
Compound (SMILES): CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cnc(C)nc2)c(Cl)c1
InChIKey: FNUTVRCUEQPYCW-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.91, ALogP 4.3, HBA 7, HBD 2, PSA 92.69, QED 0.61
Compound (SMILES): Cc1ccc(Nc2ncc(C3CCCN3C(=O)c3nccs3)cc2Cl)cn1
InChIKey: YPMPXTNHHUWHLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.91, ALogP 4.62, HBA 6, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): CCCN(Cc1cnc(Nc2ccc(C)nc2)c(Cl)c1)C(=O)c1nccs1
InChIKey: ZISOUEKJJLDSFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 401.92, ALogP 4.69, HBA 6, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): CCCC(NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QMMHYPPKJAWXON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity against human mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced inositol phosphate accumulation by IP-one HTRF assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.92, ALogP 4.91, HBA 6, HBD 2, PSA 79.8, QED 0.59
Compound (SMILES): CC(C)c1cc(-c2onc(C(N)=O)c2C#CCN2CCOCC2)c(O)cc1O
InChIKey: ZCYBILUPTBRXMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.42, ALogP 1.66, HBA 7, HBD 3, PSA 122.05, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCOCC1
InChIKey: PDTIGQGNOQYHJW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 427.5, ALogP 2.7, HBA 7, HBD 3, PSA 108.06, QED 0.63
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(I)n(Cc3ccccc3)c2I)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: MGMBZWXSOMMHMC-HKUYNNGSSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 713.32, ALogP 2.06, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)c1cnccn1
InChIKey: CCRWOBIVNBYGCX-WMZOPIPTSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 699.29, ALogP 1.75, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: UMCNKHFFWCXFKE-ZFWWWQNUSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.46, ALogP -0.03, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: NPLIIIBZQXQGPW-HOCLYGCPSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.48, ALogP 0.28, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2nccnc2N)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: IHIPMQCYKZIRFV-STQMWFEESA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.47, ALogP -0.45, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YXHCUIOHWCJISX-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.52, ALogP 0.01, HBA 5, HBD 4, PSA 133.21, QED 0.48
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YQPFCFVQSVRXQH-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.52, ALogP 0.18, HBA 5, HBD 4, PSA 133.21, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Cl)NC(=O)c1cnccn1
InChIKey: SFRZOLVQYBDMAO-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 391.82, ALogP -0.33, HBA 6, HBD 3, PSA 146.96, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1cnccn1
InChIKey: RQSDXZRJCGCOEC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.27, ALogP -0.22, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1cnccn1
InChIKey: WUXGWDHCJMETBU-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 515.17, ALogP 0.54, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(Br)[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: ZWYVFBBBUUPCJC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 529.19, ALogP 0.85, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: VESNJOQCJLQZSK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 325.37, ALogP 5.27, HBA 2, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2
InChIKey: CAXDNLYPWQWWCX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei recombinant Trypanothione reductase assessed as decrease in (T[SH]2) formation using trypanothione disulfide as substrate after 15 mins by colorimetric analysis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 600.25, ALogP 8.22, HBA 5, HBD 1, PSA 46.62, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCC(NCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2
InChIKey: LLMKKBJCGLWVGL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei recombinant Trypanothione reductase assessed as decrease in (T[SH]2) formation using trypanothione disulfide as substrate after 15 mins by colorimetric analysis
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 576.18, ALogP 7.18, HBA 6, HBD 2, PSA 72.48, QED 0.25
Compound (SMILES): CC(C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccccc1
InChIKey: SJSZIOGBCPNYSG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.47, ALogP 4.41, HBA 5, HBD 3, PSA 95.59, QED 0.56
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccc(C(C)(C)C)cc1
InChIKey: BVCOPVVOEOGFIF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 446.55, ALogP 5.32, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccccc1
InChIKey: BQLQIGOSKSOFMN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 390.44, ALogP 4.03, HBA 5, HBD 3, PSA 95.59, QED 0.58
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CCCCC1
InChIKey: BLWOIFSJVMHKAM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.49, ALogP 4.56, HBA 5, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CCCC1
InChIKey: VTYPHPHCZYEQRJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 4.17, HBA 5, HBD 3, PSA 95.59, QED 0.69
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CC1
InChIKey: IQGDGZXLNYMLGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.41, ALogP 3.39, HBA 5, HBD 3, PSA 95.59, QED 0.73
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCOCC1
InChIKey: KGQVZYMWAYVSHA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.47, ALogP 2.31, HBA 7, HBD 3, PSA 108.06, QED 0.65
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCC(=NOC)CC1
InChIKey: XRJRXYVIZJXPEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.53, ALogP 3.08, HBA 8, HBD 3, PSA 120.42, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1C[C@@H](C)O[C@@H](C)C1
InChIKey: JAXODMFYXRHARC-IYBDPMFKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.53, ALogP 3.09, HBA 7, HBD 3, PSA 108.06, QED 0.61
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCS(=O)(=O)CC1
InChIKey: XBFYACGYMOHVFU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.54, ALogP 1.71, HBA 8, HBD 3, PSA 132.97, QED 0.57
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCSCC1
InChIKey: XDAXMEXPQNGVJL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.54, ALogP 3.03, HBA 7, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CN1CCC(NC(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIKey: XAKQPZRYSINFJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 585.58, ALogP 4.24, HBA 8, HBD 4, PSA 140.82, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CN1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIKey: BZCOFCDRVIYRGF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.56, ALogP 3.81, HBA 8, HBD 3, PSA 132.03, QED 0.39
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: STEXXKLLANGNJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 515.49, ALogP 4.43, HBA 6, HBD 4, PSA 124.69, QED 0.36
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1ccc(C(F)(F)F)nc1
InChIKey: DVQDRCWQNXXCPF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.48, ALogP 3.82, HBA 7, HBD 4, PSA 137.58, QED 0.37
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1ccc2ccccc2c1
InChIKey: XKIHNEBISXGTGC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.55, ALogP 4.56, HBA 6, HBD 4, PSA 124.69, QED 0.29
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1cnc2ccccc2c1
InChIKey: CVAWQPOSGKIJKK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 498.54, ALogP 3.96, HBA 7, HBD 4, PSA 137.58, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NS(C)(=O)=O
InChIKey: JRKWIMWCXIIYEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 449.53, ALogP 2.31, HBA 7, HBD 4, PSA 141.76, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: GAXYTWCDYDICEO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.63, ALogP 4.04, HBA 7, HBD 4, PSA 141.76, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(C)=O
InChIKey: OZXKSZGYVOHFOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.47, ALogP 2.89, HBA 6, HBD 4, PSA 124.69, QED 0.56
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)C1CC1
InChIKey: JSYMEQCYUGXIQO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.51, ALogP 3.28, HBA 6, HBD 4, PSA 124.69, QED 0.51
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)C1CCCC1
InChIKey: VNEFVOCDBSYKOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 467.57, ALogP 4.06, HBA 6, HBD 4, PSA 124.69, QED 0.47
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2
InChIKey: VBPYUDBSLYCEMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 649.37, ALogP 11.74, HBA 4, HBD 2, PSA 49.84, QED 0.1
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2
InChIKey: GLKLHBYBAWHWTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 683.81, ALogP 12.39, HBA 4, HBD 2, PSA 49.84, QED 0.1
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(NCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2
InChIKey: IZRQAXRTZHGAMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 586.87, ALogP 10.3, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(NCCCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2
InChIKey: CRKNHUIAVMQCOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 614.92, ALogP 11.08, HBA 4, HBD 2, PSA 49.84, QED 0.1
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(NCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2
InChIKey: HJOZPGZWSXZPTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 621.31, ALogP 10.96, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(NCCCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2
InChIKey: PBJAAJDBUSKJEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 649.37, ALogP 11.74, HBA 4, HBD 2, PSA 49.84, QED 0.1
Compound (SMILES): NC[C@@H](F)CP(=O)(O)O
InChIKey: RXCPDPLWAQULQX-GSVOUGTGSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human recombinant GABA-B receptor
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 157.08, ALogP -0.54, HBA 2, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2c(O)cc(O)cc2O)cc1
InChIKey: CIJOLCFVXLVPFX-IGIDEGMOSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 449.85, ALogP 3.71, HBA 6, HBD 5, PSA 131.25, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1)c1c(O)cc(O)cc1O
InChIKey: CNBBFVUQMROPRC-YEEZLWMYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.88, ALogP 4.1, HBA 6, HBD 5, PSA 131.25, QED 0.23
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: PPXORUJNSMEUTK-NUQVLIHRSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 433.85, ALogP 4.01, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2cc(O)ccc2O)cc1
InChIKey: YDEOCGYJXYGDLP-NUQVLIHRSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 433.85, ALogP 4.01, HBA 5, HBD 4, PSA 111.02, QED 0.22
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: CKAWWYUQUJZZEH-VEIXCPQQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.85, ALogP 4.01, HBA 5, HBD 4, PSA 111.02, QED 0.22
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2cc(O)cc(O)c2)cc1
InChIKey: AMMYUWMZLSTWOO-JNNUNNRTSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.85, ALogP 4.01, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
InChIKey: SKWLDRSDISNIQR-STDWZSPESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.46, ALogP 5.27, HBA 5, HBD 2, PSA 109.54, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: KMUCTAPQLOLMHH-STDWZSPESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.56, ALogP 5.52, HBA 5, HBD 2, PSA 109.54, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5c(ccc(O)c5[N+](=O)[O-])[C@H]4CC[C@]23C)cc1
InChIKey: LWAKNLNPYJBOBG-RNRUCVIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.67, ALogP 5.8, HBA 5, HBD 2, PSA 109.54, QED 0.4
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BTDQRBVJMWSZDL-DLONEKPESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.66, ALogP 6.17, HBA 5, HBD 2, PSA 109.54, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
InChIKey: LVRQOEPAUIFWPD-JFDOVZFRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.46, ALogP 5.27, HBA 5, HBD 2, PSA 109.54, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: MALBMSTYSJBKNL-JFDOVZFRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 524.56, ALogP 5.52, HBA 5, HBD 2, PSA 109.54, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)c([N+](=O)[O-])cc5[C@H]4CC[C@]23C)cc1
InChIKey: ZJOJZSTUNIHMKF-DXQCCWNBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 512.67, ALogP 5.8, HBA 5, HBD 2, PSA 109.54, QED 0.4
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GPWXMRXOHJVIAK-ZKVCXLDKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.66, ALogP 6.17, HBA 5, HBD 2, PSA 109.54, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(Br)c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LFZBOCHKHTWMSP-STDWZSPESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 558.46, ALogP 6.38, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: GSHZENZCQLYHHC-JFDOVZFRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 558.46, ALogP 6.38, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(F)c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: PNPQSXCUQOFCTJ-STDWZSPESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.55, ALogP 5.75, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1
InChIKey: RGSBSADXJBCQEH-WFWKBIBJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 417.85, ALogP 4.3, HBA 4, HBD 3, PSA 90.79, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1)c1ccccc1O
InChIKey: VLHCQIQOYHSXEC-MNXJUHOTSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 431.88, ALogP 4.69, HBA 4, HBD 3, PSA 90.79, QED 0.32
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(/C=C3/C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: MNXYBELLVJBLLJ-HXEVDWITSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 447.88, ALogP 4.31, HBA 5, HBD 3, PSA 100.02, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SNHDTHKQDOQDNP-WFWKBIBJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 446.85, ALogP 4.5, HBA 5, HBD 2, PSA 113.7, QED 0.26
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(/C=C3/C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: JTRYLILEHXWAAR-PGMMUHLUSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 415.88, ALogP 4.91, HBA 3, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: VAODJRFNNYWTNF-GTHGGJTNSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1464.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: JVKXBBZEIBURQO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 15 mins by indophenol reagent based microplate reader assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.36, ALogP -0.84, HBA 6, HBD 4, PSA 130.39, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: BBZUJBSYBIHPOP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 30 mins by indophenol method
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 354.41, ALogP -1.12, HBA 6, HBD 4, PSA 130.39, QED 0.23
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccccc1F
InChIKey: YWYLKYFZOMUTBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nicotinic acetylcholine receptor expressed in Xenopus oocytes assessed as induction of currents treated for 3 to 4 secs followed by compound washout for 4 mins by two-electrode voltage-clamp electrophysiology assay
Measurement: EC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 248.3, ALogP 1.65, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCl)CCC1CC2)c1ccccc1F.[Cl-]
InChIKey: HVFYXIBJIOQQEF-PJFZHFKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha-7 nicotinic acetylcholine receptor expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents preincubated for 10 mins followed by nicotine induction by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.78, ALogP 2.36, HBA 1, HBD 1, PSA 29.1, QED 0.52