lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
InChIKey: GCSZJMUFYOAHFY-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 235.31, ALogP 2.75, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO
InChIKey: RHGZQGXELRMGES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): O=C1Cc2ccc(Cl)cc2N1
InChIKey: CENVPIZOTHULGJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Nc1nc2ccccc2nc1N1CCCC1
InChIKey: LWWDIFFPFOZSSB-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 214.27, ALogP 1.81, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): O=C(N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)n1cncn1
InChIKey: UIOVHJYJUUSVIG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.4, ALogP 2.93, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UKCFUFHREWUXJJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.5, ALogP 1.25, HBA 10, HBD 2, PSA 153.45, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZXJGFVGTIKDQMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 589.65, ALogP 4.15, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: DVEYHFXOGUYFBU-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.43, ALogP 2.24, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BJHIKXHVCXFQLS-UYFOZJQFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease V82A mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorescence assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 604.72, ALogP 2.77, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: DBXZXNJCPSGVAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y231
Assay: Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 523.18, ALogP -2.34, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O
InChIKey: YJPIDPAGJSWWBE-FNIAAEIWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.46, ALogP 4.02, HBA 4, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
InChIKey: ZAVGJDAFCZAWSZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-STROYTFGSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIKey: DCTSAUVMCCOZNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.73, ALogP 1.43, HBA 7, HBD 2, PSA 141.11, QED 0.49
Compound (SMILES): COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: OZWJHSDFZMDTAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.33, ALogP 0.65, HBA 8, HBD 2, PSA 150.34, QED 0.57
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NPWLBLGDDVPXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 372.86, ALogP 1.92, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: ZIQFGPRCONAHFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.36, ALogP 0.7, HBA 8, HBD 2, PSA 150.34, QED 0.54
Compound (SMILES): COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.37, ALogP 2.82, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(-c1cc3nccnc3[nH]1)cn2C
InChIKey: MIJMZVTYIXYSDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.13, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): O=C(NCCO)c1ccc(Cl)cc1
InChIKey: GBARCMIFTACERW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 199.64, ALogP 1.06, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OHWCAVRRXKJCRB-CXNFULCWSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 178.18, ALogP -1.54, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-WKILWMFISA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase-B (Matrix metalloprotease-9)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-XCVPVQRUSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): N=C(NO)NCC[C@H](N)C(=O)O
InChIKey: KOBHCUDVWOTEKO-VKHMYHEASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human liver ARGI using L-arginine as substrate incubated for 60 mins by spectroscopic analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 176.18, ALogP -1.71, HBA 4, HBD 6, PSA 131.46, QED 0.17
Compound (SMILES): Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: UOKGZPYGRJDACN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 275.31, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
InChIKey: KRIWIRSMQRQYJG-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.47, ALogP 1.59, HBA 8, HBD 5, PSA 114.94, QED 0.38
Compound (SMILES): CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in Anti-IgG-stimulated FcgammaR-mediated leukotriene LTC4 production by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: XPYBSIWDXQFNMH-UYFOZJQFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 340.11, ALogP -3.14, HBA 8, HBD 7, PSA 211.28, QED 0.21
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.25, ALogP 2.54, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UQGKLARJCHZHSS-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIKey: SVHOVVJFOWGYJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 488.59, ALogP 5.2, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIKey: HVAUUPRFYPCOCA-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - 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 = 2054.47 nM (pChEMBL 5.690000057220459)
Descriptors: MW 523.69, ALogP 5.62, HBA 7, HBD 0, PSA 94.12, QED 0.07
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1
InChIKey: PLXOQMHGHDZMSX-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.51, ALogP 2.25, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2
InChIKey: AWSQADBSXFTFKL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.26, ALogP 2.08, HBA 6, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
InChIKey: FSVJFNAIGNNGKK-KRWDZBQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cccc2cccnc12
InChIKey: XYEPUTZVZYUENX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 222.27, ALogP 1.61, HBA 3, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: YGDVMSPWZQHNMB-NEQMZLFVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 486.58, ALogP 3.98, HBA 8, HBD 2, PSA 128.95, QED 0.46
Compound (SMILES): CC1=C(C=CC(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: MTBODDPAHDHRTA-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.47, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: PJKIYGUQEBFFSO-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.49, ALogP 3.85, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DSXLGZNVVMZNSK-IZZNHLLZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human TF/F7a using spectrozyme f7a as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 592.72, ALogP 1.55, HBA 6, HBD 6, PSA 197.33, QED 0.11
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: YVKZWLZGQQCODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.41, ALogP 2.5, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: IEQQJQHHJMQETK-YPKPFQOOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged recombinant human CDK2/cyclin E expressed in insect SF-9 cells after 10 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.16, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
InChIKey: GCSZJMUFYOAHFY-SDQBBNPISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.31, ALogP 2.75, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Cl)c(Cl)c32)N1
InChIKey: WMIYIBXBFBOKCT-UTCJRWHESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.13, ALogP 0.61, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1ccc(O)cc1
InChIKey: PJJNUMKZYDTVRG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human protein farnseyltransferase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 254.28, ALogP 2.32, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: AWNMAACWZSNOOV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human protein farnseyltransferase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 277.32, ALogP 3.09, HBA 2, HBD 1, PSA 49.93, QED 0.73
Compound (SMILES): CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-]
InChIKey: GKGJFUXSTSUKPB-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Binding affinity to human lymphocyte integrin alphaL beta2 (Cys125 to Gly311residues) expressed in Escherichia coli XL-1B cells by isothermal titration calorimetry
Measurement: Kd = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 478.57, ALogP 4.88, HBA 7, HBD 0, PSA 88.81, QED 0.35
Compound (SMILES): CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: JABXNQUXGJTKRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 289.38, ALogP 3.02, HBA 5, HBD 2, PSA 89.71, QED 0.9
Compound (SMILES): Cc1ccc(CCC(=O)O)cc1
InChIKey: LDYGRLNSOKABMM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 164.2, ALogP 2.01, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: YVKZWLZGQQCODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.41, ALogP 2.5, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): CC(C)c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: JABXNQUXGJTKRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 289.38, ALogP 3.02, HBA 5, HBD 2, PSA 89.71, QED 0.9
Compound (SMILES): CCc1nn2c(=O)cc(N3CCNCC3)nc2s1
InChIKey: WUYNDJNASMITGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.34, ALogP 0.12, HBA 7, HBD 1, PSA 62.53, QED 0.84
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: YVKZWLZGQQCODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.41, ALogP 2.5, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 6325 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: YYFDMPHIONBOKZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1/CoREST (unknown origin) expressed in Escherichia coli
Measurement: Kd = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 478.64, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.4
Compound (SMILES): CCc1nn2c(=O)cc(N3CCNCC3)nc2s1
InChIKey: WUYNDJNASMITGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alpha2b beta3 receptor in citrated human platelet-rich plasma assessed as inhibition of ADP-induced platelets aggregation preincubated for 15 mins followed by ADP addition measured every 10 secs for 8 mins by aggregometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 265.34, ALogP 0.12, HBA 7, HBD 1, PSA 62.53, QED 0.84
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat alpha4beta2 nAChR
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: YYFDMPHIONBOKZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 478.64, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.4
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha4beta2 nAChR
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE-mediated Ubcl2-NEDD8 conjugation in human Caco2 cells after 16 hrs by Western blot analysis
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: MTBODDPAHDHRTA-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.47, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: PJKIYGUQEBFFSO-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.49, ALogP 3.85, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: YVKZWLZGQQCODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.41, ALogP 2.5, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: MTBODDPAHDHRTA-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.47, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-HNIBHBHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: PJKIYGUQEBFFSO-VBNMEBLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 433.49, ALogP 3.85, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1
InChIKey: LUBMYQCZSBEKRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=S(=O)(c1cccs1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VILRXGUHYYSGJD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 393.44, ALogP 4.08, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC(C)C1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PSLQVFULRNRPCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.89, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: OOIZPRZUUPEOSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 385.88, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C(F)(F)F
InChIKey: UFNKMQYZJQULQP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 413.81, ALogP 4.54, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HMNZAMWLAKXYLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC1c2c[nH]nc2-c2c(F)cccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNBUTAKAWZSYIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: YEPOEURJNMOUOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.43, ALogP 3.74, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: MAZVAJBBINZFPI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 369.42, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: SHSQQWJYNQVTHA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2c3ccccc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: MCOGETVHCTZXCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 376.44, ALogP 3.61, HBA 4, HBD 1, PSA 89.85, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: CEOHFPLVFGSEBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1cccnc1
InChIKey: DXSPCWDZOUYQGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccccn1
InChIKey: PAMCYXJQXDMHTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cn1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VQXVSGJBJIFAFR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.85, ALogP 3.92, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: PAYDYCBYWDPAKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 435.43, ALogP 4.48, HBA 4, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LAOBPIQWYIFGDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 359.84, ALogP 4, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CCC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJQPRNCOTYTPSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 373.87, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: YXESTJAWJQYHFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 453.42, ALogP 4.77, HBA 4, HBD 1, PSA 75.29, QED 0.58