lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c1CCCC2N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: PYQRZQXALHGAGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Effective concentration required to stimulate binding of GTPgammaS to mu1 receptor was determined using scintillation proximity assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.52, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT as the radioligand.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: NOYHLVPSJIKFBF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 582.57, ALogP 3.4, HBA 10, HBD 1, PSA 146.8, QED 0.24
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: JJIUCKAIOZUHRX-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.31, ALogP -1.17, HBA 8, HBD 1, PSA 115.54, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: BEQXWFPRVYMACF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 537.57, ALogP 3.49, HBA 8, HBD 1, PSA 103.66, QED 0.28
Compound (SMILES): CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: REHAKLRYABHSQJ-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 using [3H]spiperone as radioligand transfected in HEK cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: AMBPIKSQPHQYTQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B-adrenoceptor expressed in CHO cell membranes measured after 30 mins
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 296.41, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
InChIKey: TVYKKVMHDGSECW-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 311.43, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand.
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human cloned CA5B by stopped-flow CO2 hydration method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
InChIKey: MLJJVRAVVNCLMN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.54, ALogP 3.98, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: RKHFCCCZHCGREZ-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.34, ALogP -0.79, HBA 8, HBD 1, PSA 115.54, QED 0.72
Compound (SMILES): COc1cccc2c1CC(N1CCCC1)CO2
InChIKey: HDUPNKAXLWKEFD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Competitive binding assay against Dopamine receptor D2 in rat striatal membranes and [125I]-IBF radioligand
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for its affinity towards D2 receptor in rat striatal membrane
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
InChIKey: TYKXLUMYKFFSJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as inhibition of 5-HT induced inositol phosphate production incubated for 24 hrs followed by 5-HT addition by HTRF assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.39, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29582.2 nM (pChEMBL 4.53000020980835)
Descriptors: MW 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CCCN(CCCCN1CCOCC1)C1COc2cccc(OC)c2C1
InChIKey: LUDDDWQEQCANFX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.51, ALogP 2.82, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: GGOAQSGCBDRTHT-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 361.35, ALogP -1.89, HBA 10, HBD 1, PSA 149.68, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of human TREK1 expressed in HEK293 cells assessed as reduction in channel currents
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: DVCYUHZQROTSDG-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.4, ALogP 0.14, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-MQZHODQLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 using [3H]SCH-23390 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Cellular Assay: Inhibition of AKT was measured by Western blots using specific antibodies against phospho-Ser473-AKT in HT-29 lung cancer cells. Inhibition of the phosphorylation of AKT and its downstream targets was measured by Western blotting using rabbit polyclonal antibodies to phospho-Ser473-AKT, phospho-Thr308-AKT, total-AKT, phospho-Ser9-GSK3β, phospho-Ser21-GSK3β, phospho-Ser241-PDK1 and phospho-Thr389p70S6-kinase (New England Biolabs/Cell Signaling Technology Inc.) using β-Actin as a loading control as described in Mol Cancer Ther 7:2621 (2008). Bands corresponding to phospho-Ser473-AKT and total AKT were quantified using Eagle Eye software (BioRad) and Kodak X-Omat™ Blue XB (NEN™, Life Science Products). Cell growth inhibition was determined using a microcytotoxicity assay and apoptosis was measured as described in Mol Cancer Ther 7:2621 (2008).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 0.92, HBA 6, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-OXQOHEQNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
InChIKey: UIYKUTOPDMMXAX-BEFAXECRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RYGJKZCQNUAGKW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: OSTWYWCXYVRVGR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N
InChIKey: DAKGDRVNCPHAPY-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-UZLBHIALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FOTDWYFVTJDSLW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: WDEYYJCTUQWQCT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 524.53, ALogP 3.7, HBA 9, HBD 0, PSA 106.63, QED 0.2
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human MCF7 cells using [3H]E1S as substrate incubated for 20 hrs by radioisotope cellular assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc32)c1C
InChIKey: YDEDKRCWCCZXBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.24, ALogP 5.48, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: NWGCADAPGOPMCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VMVGGLFKABPLBA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 549.63, ALogP 2.7, HBA 8, HBD 1, PSA 92.75, QED 0.38
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for the displacement of [ 1251] Substance P from hNK1 receptor in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RCMQDUQWTWKKOT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 451.48, ALogP 3.54, HBA 6, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: CAAX prenyl protease 1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: Q80W54
Assay: Inhibition of mouse ZMPSTE24 expressed n delta ste24 delta rce1 yeast
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: PQAAYVKNXWIKER-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): C[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-BDJLRTHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-MEDUHNTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT radioligand
Measurement: Ki = 795.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: OKLXZLLQLHWOGW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1
InChIKey: UPNGEDJHCUNSGY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: RDMBCGVGRBUTKT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 450.49, ALogP 2.86, HBA 6, HBD 1, PSA 80.28, QED 0.51
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk protein tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): O=C1CCCN(c2ccccc2)N1
InChIKey: XHYBFCBDMIPDON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 176.22, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-UZLBHIALSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CO[C@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-OXQOHEQNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRFZSUMZAUHNSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against cyclic AMP production in rat Adenosine A2A receptor assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: NYQPLPNEESYGNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.57, ALogP 1.29, HBA 11, HBD 7, PSA 248.43, QED 0.12
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCC2
InChIKey: FMKRSOMSQRDCJI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 425.54, ALogP 3.49, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Stimulation of [35S]GTP-gamma-S, against human adenosine A3 receptor
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Gallus gallus
UniProt: P00789
Assay: Inhibitory activity against chicken gizzard smooth muscle calpain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mouse Ltk cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- ZM-241385 from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: REHAKLRYABHSQJ-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D2
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cloned CA7 by stopped-flow CO2 hydration method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
InChIKey: MLJJVRAVVNCLMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.54, ALogP 3.98, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): COc1cccc2c1CC(N1CCCC1)CO2
InChIKey: HDUPNKAXLWKEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of specific binding of [3H]spiroperidol to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of mouse brain MAOB
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration against adenylate cyclase
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
InChIKey: TYKXLUMYKFFSJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as inhibition of 5-HT induced inositol phosphate production incubated for 24 hrs followed by 5-HT addition by HTRF assay
Measurement: IC50 = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.39, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17274.3 nM (pChEMBL 4.760000228881836)
Descriptors: MW 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CCCN(CCCCN1CCOCC1)C1COc2cccc(OC)c2C1
InChIKey: LUDDDWQEQCANFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.51, ALogP 2.82, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of human TREK1 expressed in oocytes assessed as reversible current depression
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35