lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: PEDWBYWDSFGAHA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.1
Compound (SMILES): CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: JIYXOJFSPOFZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.48, ALogP 3.42, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YLWCNINLBDPMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1
InChIKey: JMFKAVBWAOETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): c1ccc(/C2=N/c3ccccc3/N=C(/c3ccccc3)c3ccccc32)cc1
InChIKey: UMEQDRXHICXZHW-WPKLIBMOSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 6.34, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-OCCSQVGLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human HCEC cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIKey: MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.44, ALogP 0.13, HBA 10, HBD 8, PSA 211.82, QED 0.26
Compound (SMILES): N[C@H](C(=O)O)C12C3C4C1C1C2C3C41C(=O)O
InChIKey: UVZLSWUNCANUPD-SBISGXONSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of mGluR1b receptor
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 221.21, ALogP -0.78, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): Nc1nc(O)c2nc(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FNXPTCITVCRFRK-UMMCILCDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for inhibition of purine nucleoside phosphorylase using human erythro lysate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.26, ALogP -2.69, HBA 11, HBD 6, PSA 185.79, QED 0.34
Compound (SMILES): CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]5-HT as radioligand
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]-5-HT as radioligand
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-MHDYBILJSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]5-HT as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]5-HT as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-XOZOLZJESA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-HIJCJXMLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1171.46
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-SHJPJZKHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1171.46
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21C
InChIKey: YUSAYELUMYRKMP-CIUDSAMLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 155.24, ALogP 0.88, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CIVPMJLKYXGWQT-KKUMJFAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JYAVWHMHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-MNOVXSKESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of recombinant mouse AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: CRHVDPHBIBYCLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as intracellular Ca2+ level measured for 90 secs by Fluo-4 AM-based FLIPR assay
Measurement: EC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(N)=O)c3)C[C@]21C
InChIKey: IFWPDDCHZMBABO-LUCMVCSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 2.02, HBA 9, HBD 1, PSA 156.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccco3)C[C@]21C
InChIKey: BTVVVOJWIIFSJS-GRTRAUACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: IMRNKQWAMWWEKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 561.74, ALogP 4.71, HBA 11, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OPFNFKIYQOOQMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: RIQJIFBZCJKJLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: HXNBYYPGRZHDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 453.52, ALogP 4.42, HBA 7, HBD 2, PSA 92.52, QED 0.46
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: YJNMDFARAFJSEZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.33, ALogP 2.33, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: RTGBSTJGKOHKPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cc2ccccc2s1
InChIKey: ADYPGEBADRLHCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PBHYAPKEUOBQSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F
InChIKey: JZLFWWQOPQHUPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 457.48, ALogP 3.79, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-OAHLLOKOSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: NCBXXDBYXVOGJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 318.42, ALogP 4.2, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCC4)c(C#N)cc3c(N)c2C1
InChIKey: MMPJDGQUUIZMGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 332.41, ALogP 1.68, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1
InChIKey: BWAKMLKESHKOHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.46, ALogP 3.84, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: YUAALFPUEOYPNX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 516.07, ALogP 3.61, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: CYKPIMPUPKXTNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O
InChIKey: UIBFVDIHIDUSHS-YDZHTSKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.44, ALogP 4.45, HBA 6, HBD 2, PSA 87.72, QED 0.39
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 494.82 nM (pChEMBL 6.309999942779541)
Descriptors: MW 756.97, ALogP 6.34, HBA 8, HBD 2, PSA 126.51, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His-tagged 5-LOX expressed in Escherichia coli(Rosetta) by rhodamine 123 dye-based fluorescence assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: SHKVYTQIJOOEMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: MKGTVFYRRREUBJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of CL075-induced IL-8 release after 12 hrs by bead array assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 588.72, ALogP 6.92, HBA 8, HBD 2, PSA 113.46, QED 0.2
Compound (SMILES): CCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: SUMJDTVJSTZJFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.34, ALogP 3.46, HBA 3, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: JEZZAOQPWKKIKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.37, ALogP 3.85, HBA 3, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): CCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: TYVFYXGXKSBOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.31, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCSc1nc2cc(OC)ccc2[nH]1
InChIKey: CZSQXDMMIUJHSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.29, ALogP 2.68, HBA 3, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: VXHDUQXXAHZWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.39, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: BLUDPRGGEJCLGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 278.42, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(SCC(C)C)nc2c1
InChIKey: ZEGLOXZHHNZQFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.34, ALogP 3.32, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(C)(C)C)nc2c1
InChIKey: ZWFGREILWFKZPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.37, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(SCC3CC3)nc2c1
InChIKey: BNQHARADWSRQDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.32, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC3CCCCC3)nc2c1
InChIKey: CXDABZKLWORATA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 276.4, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(SCCCO)nc2c1
InChIKey: FUVYXGUCJOVMNB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.31, ALogP 2.05, HBA 4, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCCCC(=O)O)nc2c1
InChIKey: SEPBORGDHRCCDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.32, ALogP 2.53, HBA 4, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccc3)nc2c1
InChIKey: OEFRKYNZBGSTRS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C)cc3)nc2c1
InChIKey: HRUYBRGMRSNLNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 284.38, ALogP 4.17, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1
InChIKey: OLVGVEZGCNJPGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.44, ALogP 4.99, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: OUXJOASRGMYGSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.47, ALogP 5.16, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1
InChIKey: ZBCSNQSIGXWJKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.8, ALogP 4.52, HBA 3, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1
InChIKey: LWYPYTJNIOQAJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.25, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(I)cc3)nc2c1
InChIKey: FBPRLONMUCVTOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.25, ALogP 4.47, HBA 3, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1
InChIKey: IEQJLSGPTIUFRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 2, PSA 75.21, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(-c4ccccc4)c3)nc2c1
InChIKey: LISPYUNURYPUOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.46, ALogP 5.53, HBA 3, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc4ccccc4n3)nc2c1
InChIKey: CTYYDYWKCWWQAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.41, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIKey: VWGACEKTAOFWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.45, ALogP 5.66, HBA 4, HBD 1, PSA 47.14, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(OCc4ccccc4)cc3)nc2c1
InChIKey: KUIKUTZPAAIPGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 47.14, QED 0.44
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: YTEVTHHGQMUPHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor (unknown origin) by [35S]GTPgammaS binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 549.07, ALogP 4, HBA 8, HBD 3, PSA 122.55, QED 0.29
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: ASVPNBDOVHTUEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: NCPZEGFWCSOTGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.37, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RRLQDVNNRUSNKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.35, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RDJRSUIPIPBMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 307.32, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: XLAHUVMRXXMPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YLWCNINLBDPMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1
InChIKey: JMFKAVBWAOETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): c1ccc(/C2=N/c3ccccc3/N=C(/c3ccccc3)c3ccccc32)cc1
InChIKey: UMEQDRXHICXZHW-WPKLIBMOSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 358.44, ALogP 6.34, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-OCCSQVGLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LN229 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using [3H]5-HT as radioligand
Measurement: Ki = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-MHDYBILJSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using [3H]5-HT as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using [3H]5-HT as radioligand
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-XOZOLZJESA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21C
InChIKey: YUSAYELUMYRKMP-CIUDSAMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 155.24, ALogP 0.88, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CIVPMJLKYXGWQT-KKUMJFAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JYAVWHMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-MNOVXSKESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: IMRNKQWAMWWEKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 561.74, ALogP 4.71, HBA 11, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OPFNFKIYQOOQMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: RIQJIFBZCJKJLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: HXNBYYPGRZHDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 453.52, ALogP 4.42, HBA 7, HBD 2, PSA 92.52, QED 0.46
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: YJNMDFARAFJSEZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.33, ALogP 2.33, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: RTGBSTJGKOHKPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cc2ccccc2s1
InChIKey: ADYPGEBADRLHCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PBHYAPKEUOBQSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F
InChIKey: JZLFWWQOPQHUPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 457.48, ALogP 3.79, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-OAHLLOKOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: YUAALFPUEOYPNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.07, ALogP 3.61, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: CYKPIMPUPKXTNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O
InChIKey: UIBFVDIHIDUSHS-YDZHTSKRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.44, ALogP 4.45, HBA 6, HBD 2, PSA 87.72, QED 0.39
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 63.38 nM (pChEMBL 7.199999809265137)
Descriptors: MW 756.97, ALogP 6.34, HBA 8, HBD 2, PSA 126.51, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His-tagged 15-LOX expressed in Escherichia coli(Rosetta) by rhodamine 123 dye-based fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61