lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1F
InChIKey: ONNZXUHXIVNZBQ-JTQLQIEISA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 7367 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.9, ALogP 5.05, HBA 5, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: VAJPUWLTEQQJMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 308.37, ALogP 2.68, HBA 5, HBD 2, PSA 91.8, QED 0.78
Compound (SMILES): CCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: CWHBLABTNLKZBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.56, ALogP 4.95, HBA 3, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: DAJVBQRSVSECJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12
InChIKey: VKSMQHIHCUMOQU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation assays: Transcriptional transactivation assays were performed with gal4 fusion receptor constructs, created using each of the RAR ligand binding domains of either mouse or human, co-transfected with the pFR-luc (Stratagene) reporter construct in COS-7 cells. Thus, transfected cells will constitutively express the gal4-RAR fusion protein which in turn may be transactivated by all trans retinoic acid (atRA) to induce the expression of the luciferase that is driven by a gal4UAS.Briefly, on day 1, 96 well plates were seeded with 8000 cells per well then left to recover overnight. On day 2, the cells were co-transfected with 100 ng of reporter plasmid and 10 ng of the appropriate receptor plasmid per well using lipofectamine (Invitrogen). On day 3, the lipofectamine containing media was replaced by a DMEM without phenol red, followed by the addition of test compound dissolved in 1 μL of DMSO to each well's 100 μL total volume. Finally, on day 4, the cells were lysed and their luciferase substrate was provided by the BrightGlo reagent (Promega), the plates were then read on the MicroBeta TriLux (Perkin Elmer).On each plate, an 8 point dose-response curve of atRA was run in duplicate and dose-response curves of test compounds were also generated in duplicate.EC50 data both for test compounds and atRA was generated by fitting dose-response curves using GraphPad Prism. Data for test compounds are quoted as EC50 values. Where replicate data has been generated, the data are quoted as the mean EC50 from the separate experiments.
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.32, ALogP 3.86, HBA 6, HBD 1, PSA 102.25, QED 0.61
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: MBRMOGQHSBUGKH-KFWDTITQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.54, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3C[C@H]4CC[C@@H]3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-MIACGEQZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
InChIKey: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 835.1, ALogP 6.72, HBA 13, HBD 0, PSA 117.02, QED 0.2
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12
InChIKey: LSGRZENCFIIHNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.53, ALogP 3.18, HBA 9, HBD 2, PSA 94.19, QED 0.46
Compound (SMILES): Nc1nc2ccc(SCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
InChIKey: SHIMUUKQGMXWNC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 5.1, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): C1=Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: OJYGYOYQVVGKTL-XUTJKUGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.47, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CSETXDZLMRQNSX-QVMCWBLBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human Raji cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 678.83, ALogP 5.35, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIKey: NFDUKDPMYWCESJ-HUUCEWRRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 1.54, HBA 7, HBD 1, PSA 79.18, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: MGFIPRDVFZZANE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@H](NCC3CCCCC3)CC2)O1
InChIKey: LKSVIRCJQQMHGO-KFWDTITQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 357.54, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: UQWDXRWKSYDDTE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain G1202R mutant using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 511.97, ALogP 4.45, HBA 8, HBD 4, PSA 129.74, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: FNYVHRVKMVFVPO-ICQXYBJGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human Raji cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 668.8, ALogP 4.26, HBA 7, HBD 3, PSA 174.89, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: CRNMGLPHBFEMDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha 1A adrenoceptor after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in Escherichia coli using MAMC as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): N#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: DZYJQAKCPQYEKD-SHTZXODSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced STAT4 phosphorylation pre-incubated for 30 mins before IFNalpha stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: VAJPUWLTEQQJMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 308.37, ALogP 2.68, HBA 5, HBD 2, PSA 91.8, QED 0.78
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: DAJVBQRSVSECJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
InChIKey: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 835.1, ALogP 6.72, HBA 13, HBD 0, PSA 117.02, QED 0.2
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12
InChIKey: LSGRZENCFIIHNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) in presence of ATP incubated for 1 hr by FRET based envision plate reader method
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 432.53, ALogP 3.18, HBA 9, HBD 2, PSA 94.19, QED 0.46
Compound (SMILES): Nc1nc2ccc(SCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
InChIKey: SHIMUUKQGMXWNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 5.1, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: MGFIPRDVFZZANE-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC ligand binding domain incubated for 30 mins by scintillation proximity binding assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha 1A adrenoceptor after 60 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using BFC as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): N#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: DZYJQAKCPQYEKD-SHTZXODSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
InChIKey: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 835.1, ALogP 6.72, HBA 13, HBD 0, PSA 117.02, QED 0.2
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12
InChIKey: LSGRZENCFIIHNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDk7 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 432.53, ALogP 3.18, HBA 9, HBD 2, PSA 94.19, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at mouse RORC ligand binding domain incubated for 30 mins by scintillation proximity binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from recombinant human alpha 2A adrenoceptor after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Substrate activity at recombinant human OATP1B1 expressed in HEK293 cells assessed as reduction in pivastatin uptake
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): N#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: DZYJQAKCPQYEKD-SHTZXODSSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
InChIKey: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 835.1, ALogP 6.72, HBA 13, HBD 0, PSA 117.02, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at human RORA assessed as recruitment of PGC1alpha (130 to 154) coactivator peptide by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from recombinant human alpha 2A adrenoceptor after 60 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ion-work assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
InChIKey: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 835.1, ALogP 6.72, HBA 13, HBD 0, PSA 117.02, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Agonist activity at human RORB assessed as recruitment of PGC1alpha (130 to 154) coactivator peptide by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from recombinant human beta1 adrenergic receptor after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Inhibition of human Kv7.1 by Ion-work electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1
InChIKey: RJYBIBFTTKYBOH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 22155 nM (pChEMBL 4.659999847412109)
Descriptors: MW 432.53, ALogP 5.67, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from recombinant human beta1 adrenergic receptor after 60 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of human KCNE1 by Ion-work electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from recombinant human beta2 adrenergic receptor after 120 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of human Kv4.3 by Ion-work electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from recombinant human beta2 adrenergic receptor after 120 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: A-type potassium channel modulatory protein KCNIP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS61
Assay: Inhibition of human KChip2.2 by Ion-work electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by Ion-work electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor after 30 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN55212-2 from recombinant human CB2 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of CHKB (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN55212-2 from recombinant human CB2 receptor after 120 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of choline kinase alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8s from recombinant human CCK1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21