lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: GPURPDIEDCPRPM-KCHZNAQISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.57, ALogP 5.88, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): O=c1c(OCc2ccccc2)coc2cccc(CC3CCCCC3)c12
InChIKey: QHMNLMIMYRQRQF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 348.44, ALogP 5.49, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): CC(C)[C@@H]1NC(=O)C/C=C/c2ccc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: LXEAIEIOUDXADY-JDBKYJGISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 520.63, ALogP 3, HBA 6, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): CC(=O)c1cc2ccc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
InChIKey: RHAHJQYJVZKVQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 530.67, ALogP 4.39, HBA 10, HBD 1, PSA 116.32, QED 0.15
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: GLRFOWWCTLYBIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.08, ALogP 3.36, HBA 5, HBD 1, PSA 81.18, QED 0.83
Compound (SMILES): Cc1cnc2c(c1)CCC[C@@H]2N(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: PULIGFJJHXWMCU-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.56, ALogP 3.52, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): O=C(CCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)NCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: ZIVKRKWRWNUMLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 856.85, ALogP 1.35, HBA 15, HBD 3, PSA 234.26, QED 0.13
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOC(C)(C)C3)c2n1
InChIKey: RGSJELCNZVZCLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 599.66, ALogP 5.47, HBA 9, HBD 2, PSA 124.56, QED 0.27
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: QEKAKJCLAFAJTF-GRPWRLQVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 464.72
Compound (SMILES): CC(C)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: DKYIYSKRDUTBKT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.07, ALogP 8.04, HBA 5, HBD 3, PSA 92.08, QED 0.18
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1
InChIKey: GTDRUFDOKAMNII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 34.68 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.83, ALogP 4.89, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4nc5ccccc5[nH]4)c3)c2)cc1
InChIKey: FAMNHFCNERMKMJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 6.08, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): COC(=O)C1=C2C[C@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: QXNXJLHRKMJFIA-ZBEGNZNMSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of HBV C150-Bodipy FL N-(2-aminoethyl) maleimide labeled capsid assessed as reduction in NaCl-induced capsid assembly preincubated for 15 mins followed by NaCl addition measured after 1 hr by fluorescence quenching assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.96, ALogP 2.49, HBA 8, HBD 1, PSA 100.96, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2N1C
InChIKey: NTYLSQUODPDYLG-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 373.48, ALogP 2.99, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C(NN=C1CCCC1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: DDZHFWNQZUAYSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 411.48, ALogP 3.16, HBA 5, HBD 2, PSA 99.07, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC4=CC(=O)c5ccccc5C4=O)C3)nc(N)c2cc1OC
InChIKey: ZLHMTVZLNSBOJW-AWEZNQCLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 459.51, ALogP 2.75, HBA 9, HBD 2, PSA 119.67, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)oc2n1
InChIKey: NSYSIPJWEQHKPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC(N)=O)c2c1
InChIKey: HJKRULSUYDXCCS-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.45, ALogP 3.53, HBA 4, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)Nc1sccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RKKFLQWZFINRIZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 498.5, ALogP 4.94, HBA 6, HBD 2, PSA 101.57, QED 0.48
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: ORWPZPGKOZGXIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 488.49, ALogP 3.39, HBA 4, HBD 1, PSA 86.37, QED 0.48
Compound (SMILES): Cl.N[C@@H]1[C@@H]2Cc3ccccc3[C@H]12
InChIKey: WGFSSSLTLSNEQC-YMQJAAJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 145.21, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: ZDQIJRMPWIWFPQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 335.46, ALogP 4.65, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(COc4ccc5c(c4)CCCC5)o3)sc2c1
InChIKey: QORIGXQNWZTPDI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47196
Assay: Inhibition of Akt in rat C6 cells after 24 hrs by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.59, ALogP 4.88, HBA 9, HBD 1, PSA 99.37, QED 0.35
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2cccc3cccnc23)cc1
InChIKey: KSODTOGSYVWYOT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 327.41, ALogP 3.96, HBA 4, HBD 0, PSA 56.26, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC[C@@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
InChIKey: YPLCBNLGVGQEFT-AMDXRBSFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2ccc3ccccc32)CC1
InChIKey: JZAAKPQVEKYYKP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.45, ALogP 4.94, HBA 3, HBD 0, PSA 34.47, QED 0.67
Compound (SMILES): C[C@H]1[C@H](NCc2sccc2C2CC2)C[C@H]2C[C@@H]1C2(C)C
InChIKey: MTOZOUMZDHSFBE-XABYNWHXSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (strain A/Aichi/2/1968 H3N2)
UniProt: P03437
Assay: Inhibition of Influenza A virus A/Aichi/2/68 (H3N2) HA2-mediated hemolysis preincubated with virus for 30 mins followed by chicken red blood cells addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 289.49, ALogP 4.79, HBA 2, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O[C@H]1CNCCC[C@@H]1n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIKey: SCGIPTPYXPTGLO-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.37, ALogP 5.12, HBA 3, HBD 2, PSA 37.19, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: YUUZXYIURFEAIK-WJUYPRDGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 932.17, ALogP 2.84, HBA 11, HBD 2, PSA 195.28, QED 0.17
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccco3)c2=O)c1F
InChIKey: VYAVPOZFKKWHAA-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.46, ALogP 3.75, HBA 7, HBD 1, PSA 92.39, QED 0.43
Compound (SMILES): O=C(Nc1ccc2[nH]nc(Nc3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: XTIOJJHWYIOYGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 385.47, ALogP 4.4, HBA 4, HBD 4, PSA 81.84, QED 0.42
Compound (SMILES): CC(C)=C(C)c1ccc(-c2cnc(CCC(=O)O)o2)cc1
InChIKey: CUKBEVXJULALEW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.34, ALogP 4.17, HBA 3, HBD 1, PSA 63.33, QED 0.9
Compound (SMILES): N#Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1
InChIKey: FEHMNCBSHBJBEQ-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 436.48, ALogP 2.84, HBA 5, HBD 4, PSA 136.69, QED 0.39
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCCC1)C(=O)O
InChIKey: YLILOIOKZOPYFJ-UWVGGRQHSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.3, ALogP 0.84, HBA 4, HBD 3, PSA 109.85, QED 0.61
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1.Cl
InChIKey: MALSJBCWTXGIHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.65, ALogP 3.23, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccccc1
InChIKey: WTCBUZCDFCWVES-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 493.52, ALogP 4.38, HBA 7, HBD 3, PSA 126.07, QED 0.18
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3cc4ccccc4o3)c2)c2ccccc21
InChIKey: UPPVALURUONBPV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.44, ALogP 5.67, HBA 5, HBD 2, PSA 101.54, QED 0.38
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: XHCNMBWTZBEPEW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.55, ALogP 3.03, HBA 9, HBD 0, PSA 87.3, QED 0.39
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: GBJPOTZOPSNSFN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 309.37, ALogP 2.71, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)c1.Cl.Cl
InChIKey: OOQNOBCRTYFLII-NTEVMMBTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.67, HBA 4, HBD 5, PSA 111.23, QED 0.39
Compound (SMILES): COCC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: WKTOCKPZCRWEKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 294.23
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: NNBQSDGKUCGYMG-CLZMAVSJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3785.32
Compound (SMILES): CCC/C=C1\OC(=O)c2c(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)cc(OC)cc21
InChIKey: PWMMLSCJIRIVAT-GRSHGNNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 298 residues) (unknown origin) using p-nitrophenylphosphate as substrate after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.49, ALogP 5.64, HBA 7, HBD 3, PSA 122.52, QED 0.31
Compound (SMILES): Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIKey: ZZGABTLRLLHDQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by manual patch-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.54, ALogP 3.74, HBA 9, HBD 0, PSA 135.78, QED 0.15
Compound (SMILES): COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(C)n2)ccc1O
InChIKey: JFXLEJPBTXLIKQ-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 326.78, ALogP 4.49, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: IUZKLHCFDBOGDJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 825.76, ALogP 9.2, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ODFIZBSVZAOKGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.83, ALogP 5.91, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccnc4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccnc4)cc23)cc1
InChIKey: BBNMJHWVPABWOI-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 630.71, ALogP 6.46, HBA 6, HBD 4, PSA 140.28, QED 0.11
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(Cl)c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(Cl)c4)cc23)cc1
InChIKey: GRRHTMFJPGEZFF-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 697.63, ALogP 8.97, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)C(C)C)cc1.Cl
InChIKey: XVHCDHLPPDVXOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.45, ALogP 0.97, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: IFFWROHSTWSEMR-HSZRJFAPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 166.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: NAUIXUKFBPISPS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1
InChIKey: ODMAGXZOJNLPBL-MPQUPPDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 722.76, ALogP 8.43, HBA 6, HBD 2, PSA 97.71, QED 0.11
Compound (SMILES): COc1ccc2nc(N3CCCc4ccccc4C3)cc(NCCN)c2c1
InChIKey: ATTSWKDUNZEPIG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.48, ALogP 3.57, HBA 5, HBD 2, PSA 63.41, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(F)c3)cc2C#N)cc1OC.[Br-]
InChIKey: QRYCHDCVQOZVKA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.45, ALogP 3.87, HBA 4, HBD 0, PSA 63.2, QED 0.42
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
InChIKey: WSTLKKSKCYMNAA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.62, ALogP 3.76, HBA 8, HBD 3, PSA 112.38, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3ccccc3o2)cc1
InChIKey: JBUSCZNNJOPVFG-LKUDQCMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.54, ALogP 3.37, HBA 7, HBD 2, PSA 131.83, QED 0.32
Compound (SMILES): CC(C(=O)Nc1ncccc1Cl)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: USGMLVCELYJTDK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.82, ALogP 5.63, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1
InChIKey: LZMJNVRJMFMYQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 651.95 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.53, ALogP 4.64, HBA 8, HBD 2, PSA 95.76, QED 0.38
Compound (SMILES): Cc1ccc(COc2cccc(Br)c2)cc1
InChIKey: UUFVKTIXAXHQQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.16, ALogP 4.34, HBA 1, HBD 0, PSA 9.23, QED 0.81
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccco1
InChIKey: DXLWXWLMWIUUCI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 198.22, ALogP 1.65, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)c1
InChIKey: YSXFBOGHEAWZKG-YADHBBJMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.01, ALogP 3.03, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3C=CC(C3)C2C1
InChIKey: DXMJULIKMLDOFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 245.37, ALogP 2.85, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)N1CCc2ccccc2C1
InChIKey: YDLUSETXYJSXDC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 337.81, ALogP 4.8, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COc1ccc(-c2[nH]c3cc(F)ccc3c2Cn2ccnc2)cc1
InChIKey: PTTCPWGBFBQJNT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.36, ALogP 4.23, HBA 3, HBD 1, PSA 42.84, QED 0.61
Compound (SMILES): OCC1CCN(Cc2cc(Cl)c3ccccc3n2)CC1
InChIKey: HBEXNJLWNBUZRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.79, ALogP 3.09, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): CC(C)Oc1cc(-c2nc(CN3CCN(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SQPURFIALRFCBJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 656.28, ALogP 6.46, HBA 11, HBD 2, PSA 112.58, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: NVZWFZAQWLFPKV-BQJJPRMLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 900.94, ALogP -1.96, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DTDMSRYMWMHSFA-HBZRQIATSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 3469.88
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(C(C)C)C(=O)N2
InChIKey: OOBBJKUEAAROMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 286.33, ALogP 3.31, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cn3ccnc3)c3ccc(C4CCCCC4)c(C4CCCCC4)c3n2)cc1
InChIKey: OTCISVMRODWWLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme chemiluminescence assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 527.73, ALogP 7.65, HBA 5, HBD 0, PSA 64.85, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: CTMODUMJWIENCS-WSDLNYQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25390 nM (pChEMBL 4.590000152587891)
Descriptors: MW 371.87, ALogP 3.06, HBA 4, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCC(=O)Nc1ccccc1N
InChIKey: PLZIUEZUAQHRPV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 714.74, ALogP 9.73, HBA 5, HBD 3, PSA 109.05, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BURDGHZXRKUCFH-QIXQGXBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3724.15
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: ULVZBOBNBSKIMC-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 412.74, ALogP 4.35, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21
InChIKey: FPVCLDPJKQOKJY-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 370.41, ALogP 3.03, HBA 6, HBD 0, PSA 81.87, QED 0.75
Compound (SMILES): CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: XQAZPRXRPMQQCN-UEJNVYAJSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 416.65, ALogP 6.95, HBA 2, HBD 1, PSA 24.92, QED 0.57
Compound (SMILES): O=C(O)CCCCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FZRBNJIBHYEFOL-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 292.36, ALogP 2.27, HBA 4, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)s3)ccc2C1=O
InChIKey: NJMTVKMHMNOLOT-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 597.56, ALogP 6.9, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: UJKQCRQZEWIQGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 488.94, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c2nn(Cc3ccccc3)c(Cc3ccccc3)c12
InChIKey: KLDCAVYSPIXJLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 289.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.42, ALogP 4.78, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): COc1cc2c(OCCCN3CCCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: JPFNYCOYMSRZES-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 474.56, ALogP 5.54, HBA 7, HBD 0, PSA 62.28, QED 0.26
Compound (SMILES): CC1(c2nccc3cc4c(cc23)OCO4)OC(O)c2c1ccc1c2OCO1
InChIKey: XSKSWXVBZOKSJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.34, ALogP 2.98, HBA 7, HBD 1, PSA 79.27, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: NXNMGQAIPQPWEJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 483.52, ALogP 5.42, HBA 6, HBD 0, PSA 94.8, QED 0.22
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4oc(=O)[nH]c4c3)n(-c3ccccc3)c(=O)c12
InChIKey: CHYVFILMZHSKJD-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.52, ALogP 3.44, HBA 10, HBD 3, PSA 149.13, QED 0.33
Compound (SMILES): NCC1CC1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: ZKWKKAVOVBLNQA-HDJSHQJTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.55, ALogP 3.07, HBA 4, HBD 2, PSA 54.18, QED 0.81
Compound (SMILES): Cc1ccnc(OCc2ccc(F)cc2)c1C(=O)NC1CCCCCC1
InChIKey: FQBDLLQDJPGLMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 356.44, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1S(=O)(=O)Nc1ccccn1
InChIKey: RMOZXABOXXIXKV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 491.59, ALogP 4.87, HBA 6, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
InChIKey: TXEVVAPERSDMTN-NIBMOTIQSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.56, ALogP 5.05, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(c4ccccc4OC)CC3)C2=O)cc1.Cl
InChIKey: RCPRDJHKYNPECM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 468.55, ALogP 1.65, HBA 7, HBD 2, PSA 94.58, QED 0.57
Compound (SMILES): O=C(NCCCCCCNCc1ccc2ccccc2c1)c1cc(Cl)nc(Cl)c1
InChIKey: HGXSIDMKNYIKJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 430.38, ALogP 5.62, HBA 3, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: YOLWLZFDBXYATH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1565.7 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.35, ALogP -1.5, HBA 6, HBD 3, PSA 144.12, QED 0.61
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: YGVMYAVTABEKHB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.37, ALogP 4.82, HBA 6, HBD 1, PSA 104.74, QED 0.41
Compound (SMILES): O=C(O)CCCc1nc2cccc(F)c2c(=O)[nH]1
InChIKey: YSROQPAPTBAYKW-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.23, ALogP 1.47, HBA 3, HBD 2, PSA 83.05, QED 0.86
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AQTAIKFZTTZGCE-ZHECQJHESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1015.23
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN3CCNCC3)c2c1
InChIKey: JUNOVRREJZFKJQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.58, ALogP 3.95, HBA 5, HBD 2, PSA 43.43, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCC
InChIKey: JGERPIPAWWMTRO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.47, ALogP 5.1, HBA 5, HBD 0, PSA 48.42, QED 0.43
Compound (SMILES): O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1C(=O)c1ccccc1
InChIKey: HANSKDOIKKLXTL-OLFWJLLRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 8.841 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.53, ALogP 4.6, HBA 4, HBD 2, PSA 82, QED 0.34