lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UCNHVBBFTAXUSX-DMTNHVFBSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 688.78, ALogP 3.59, HBA 11, HBD 4, PSA 202.81, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(O)cc1
InChIKey: MCFVAJQSSWIGSN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5ccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: PGIAUFFQHWYDDN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1157.2
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2cc(=O)n(C(C)(C)C)[s+]2[O-])cc2ccccc21
InChIKey: VXYIQPFTORVWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.49, ALogP 4.74, HBA 6, HBD 0, PSA 76.29, QED 0.56
Compound (SMILES): CCCCCCCNCC12c3ccccc3C(c3ccccc31)C1C(=O)N(CCCCCCC)C(=O)C12
InChIKey: JGANZSFJTHWDTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.73, ALogP 6.56, HBA 3, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C
InChIKey: DCHQNZAIUFIFEB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 478.55, ALogP 3.68, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIKey: UCLOLQONKUCIPI-FGXABTBTSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.63, ALogP 6.39, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1
InChIKey: GCFPGFUOEIYTMZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.1, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(Br)c3)cs2)cc1
InChIKey: BQIQIDNGQSNUJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.25, ALogP 5.01, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: YNDQSYNAWXKDSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.55, ALogP 4.83, HBA 5, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VCRVOVUTAHEQNK-RHLYTPARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-IBNtxA from mouse delta opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 460.57, ALogP 4.52, HBA 6, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: XTRQLWDUMOTTDA-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected Sf21 insect cells using STK as substrate by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): C1=C\CCc2cc3c[n+](c2)CCCC/C=C\CC[C@@H]2CN(CCCC/1)CC[C@@H]32
InChIKey: KZDYUCMVPIMNIK-TWDPEFEGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta5 chymotrypsin-like activity in human erythrocytes using Suc-Leu-Leu-ValTyr-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.61, ALogP 5.57, HBA 1, HBD 0, PSA 7.12, QED 0.42
Compound (SMILES): O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
InChIKey: VKQBTIMLSDGNLG-QHCPKHFHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human thyroid stimulating hormone receptor expressed in rat HTC133 cells assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition and measured after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 459.46, ALogP 5.12, HBA 5, HBD 1, PSA 80.24, QED 0.46
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-GXTWGEPZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MCIONIFRSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 signaling pathway in human CD14 +ve cells of whole blood assessed as reduction in IFN-gamma induced STAT1 phosphorylation preincubated for 45 mins followed by IFN-gamma addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Cl)ccc21
InChIKey: HWQDCIWDPIJWPP-QQTULTPQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.94, ALogP 3.73, HBA 5, HBD 3, PSA 133.96, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCC1
InChIKey: LNLZQPLAMPISGJ-BHBXGUOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 818.93, ALogP 6.3, HBA 10, HBD 4, PSA 193.1, QED 0.14
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)c2ccc(O)cc2)C=C[C@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-BZUAXINKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: GWVDWTAHBGFKKT-VROPFNGYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 590.72, ALogP 2.94, HBA 6, HBD 4, PSA 139.95, QED 0.3
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)ccc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: WGHMALGADCSSKX-RMKNXTFCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.56, ALogP 3.61, HBA 8, HBD 5, PSA 150.29, QED 0.21
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: QPZPCDQETGMDJR-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: OPR Mu Antagonist Assay: The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 activation, in membrane recruitment of β-arrestin. The assay monitors GPCR-β-arrestin proximity using low affinity fragment complementation of beta-galactosidase (beta-gal). It employs U20S cells which express OPRMu1 fused to the complementary beta-gal fragment (enzyme acceptor). As designed, compounds that act as antagonists will prevent receptor activation resulting in reduce well luminescence. Compounds were tested in triplicate using a 10-point, 1:3 dilution series starting at a nominal concentration of 10 micromolar.The Discover X OPRMu1-U20S cell line was routinely cultured in T175 flasks at 37° C., 5% CO2 and 95% relative humidity (RH). The growth media consisted of DMEM/F12 1:1 Media supplemented with 10% v/v heat inactivated fetal bovine serum, 25 mM HEPES, Non-essential amino acids, 1 mM Sodium Pyruvate, 1× antibiotic mix (penicillin streptomycin) plus 500 ug/mL Geneticin and 300 ug/mL Hygromycin (selection antibiotics).On Day 1 of the assay, 5000 cells in 20 ul of assay buffer (Discover X's Cell Plating Reagent 5) were seeded into each well of a 384 Corning 3570 standard white plate, and incubated 16-24 hours at 37° C., 5% CO2 and 95% (RH). On Day 2, 100 nl of test compound in DMSO was added to the appropriate wells, 100 nl of DMSO added to control wells and plates were incubated for 30 min at 37° C., 5% CO2 and 95% (RH). Next 100 nl of DAMGO OPRMu1 or DMSO in assay media (EC80 Challenge consists of 100 nl of 50 uM DAMGO, final assay concentration=250 nM, 100% Response wells receive 100 nl 200 uM DAMGO). After incubation for 3 hours at 37° C., 5% CO2 and 95% (RH), 10 ul of Path Hunter Detection Mix is added to each well, plate placed on a plate rotator/mixer for 10 minutes and then incubated at room temperature, in the dark for 1 hour. Well luminescence was measured on Perkin Elmer's Envision.The Percent Inhibition was calculated from the median ratio as follows:% ⁢ ⁢ Inhibition = 100 - ( 100 ⁢ ( Compound ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well EC ⁢ ⁢ 80 ⁢ ⁢ Control ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well ) )where:    COMPOUND WELL is defined as the well containing test compound;    EC80 CONTROL WELL is defined as wells containing DAMGO challenge (250 nM final)=0% inhibition; and    0% RESPONSE WELL is defined as wells containing DMSO=100% inhibition.    IC50 is defined as the concentration of compound required to achieve 50% inhibition.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 3.95, HBA 7, HBD 1, PSA 76.31, QED 0.65
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1
InChIKey: QLXULUNLCRKWRD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin) by SPR analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.38, ALogP 2.65, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: GQSSXKRUKAMOQS-QFIPXVFZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 528.66, ALogP 3.21, HBA 8, HBD 1, PSA 85.27, QED 0.49
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O
InChIKey: MWYSDNPPAIJPJV-LBPRGKRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.89, ALogP 3.71, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)N3CCC(N4CCOCC4)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JDRBWHJXQOIQSD-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 489.62, ALogP 3.42, HBA 7, HBD 1, PSA 103.07, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: QCQRKNICGQEBMH-HNNXBMFYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.71, ALogP 1.52, HBA 8, HBD 2, PSA 143.71, QED 0.51
Compound (SMILES): Cc1nc(C)c(C(=O)NCc2ccccc2)s1
InChIKey: FXFUXZVNPRJEHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.34, ALogP 2.69, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccccc4)C3)cc2oc1=O.Cl
InChIKey: GHBXHJUNRCOQBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using S-acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by Lineweaver-Burk plot method
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCZBXBPPQPLALA-ZXXUFNDKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 3989.54
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1
InChIKey: ZZGIOJNVAOUXRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.8, ALogP 1.29, HBA 6, HBD 1, PSA 74.25, QED 0.91
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3cccc(F)c3)CC2)n1
InChIKey: MDIBBZYMQUDVAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.39, ALogP 3.74, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: VLVDVVWLCJDPGT-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 376.44, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: YEZJTTVQWKXURB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.88, ALogP 2.42, HBA 4, HBD 2, PSA 103.25, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: CADXOGZMLIVVAM-HGHHWUKJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: CRSHTYPFKXPVRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 262.27, ALogP -1.23, HBA 5, HBD 2, PSA 123.4, QED 0.66
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2O[C@H](c3ccccc3)O[C@H]21
InChIKey: BCGDNNLMSKVHGV-TVTGSROBSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 595.29, ALogP 1.13, HBA 14, HBD 5, PSA 257.13, QED 0.22
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: WSLYGKKLLXKPSY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.06, ALogP 6.53, HBA 3, HBD 1, PSA 41.57, QED 0.3
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
InChIKey: LNMYMSAHQVYVMW-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of CD69 expression on B cells pretreated for 1 hr followed by goat anti-human IgM F(ab')2-stimualtion and measured after 3 hrs by Fix/Lyse reagent based flow cytometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.44, ALogP 3.56, HBA 8, HBD 2, PSA 136.08, QED 0.54
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: SYIKRSKRVUVZON-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: BZVORIOTWGQFRM-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MM1S cells assessed as down regulation of c-Myc incubated for 16 hrs by flow cytometry
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 493.61, ALogP 2.45, HBA 9, HBD 0, PSA 88.33, QED 0.5
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: UPJZNVXWEWWVLT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Activation of human Kv7.5 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.43, ALogP 6.08, HBA 2, HBD 1, PSA 34.03, QED 0.58
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: PWVOEHRYNRDIPZ-TULPLBIPSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (unknown origin) by mobile shift assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 455.29, ALogP 4.14, HBA 5, HBD 2, PSA 72.09, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2cccc(F)c2)C3)n(C)c1=O
InChIKey: LUNYALAVMUSXHO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): O=C(NO)c1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cs1
InChIKey: SDODHLIJKWTKER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN(C)C)c4ccccc43)CC2)CC1
InChIKey: WVGUPYZLPGESLO-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.61, ALogP 5.55, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: NWVWDVQASIRPNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CCOCC1
InChIKey: JTJAWKUSBMOQSN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using polyE4Y peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.38, ALogP 3.65, HBA 4, HBD 2, PSA 76.82, QED 0.73
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: QDWOQNGNTRCYGE-PWFYYZSVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 891, ALogP 8.22, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CS(=O)(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: ZBRAESMLSDTBGL-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.99, ALogP 1.1, HBA 7, HBD 3, PSA 120.24, QED 0.53
Compound (SMILES): CCCCN(Cc1ccncc1)C(=O)c1cc(-c2ccccc2O)n[nH]1
InChIKey: AGRXCVAQHVIZKP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Binding affinity to SUMO-fused/His-tagged PDK4 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 350.42, ALogP 3.62, HBA 4, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)C1CC1
InChIKey: TXOAIEIEDUCXGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.54, ALogP 5.04, HBA 8, HBD 1, PSA 85.07, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2ccccn2)C[C@@H]1CCCB(O)O
InChIKey: NGRUOZFVXJXVRZ-FZMZJTMJSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.16
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
InChIKey: QCVAULIYZATFDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length wild type EGFR (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 609.15, ALogP 8.1, HBA 8, HBD 2, PSA 96.27, QED 0.17
Compound (SMILES): COc1ncc(-c2cc(CCCN3C[C@@H](C)O[C@@H](C)C3)c3c(c2)COC3)cc1NS(C)(=O)=O
InChIKey: STEAIIFDOKDEOW-CALCHBBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.61, ALogP 3.2, HBA 7, HBD 1, PSA 89.99, QED 0.63
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1c1nnn[nH]1
InChIKey: OCIJLERLWKVYMC-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 575.51, ALogP 5.89, HBA 6, HBD 2, PSA 92.79, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PUHQWQPHJZSPFH-BGDZGSFMSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1041.27
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIKey: ZDAFNOSGSMUQEY-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1
InChIKey: UHEGDWIZAOPGIY-UHFFFAOYSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of human Kv4.3 expressed in CHO cells by patch clamp assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 359.43, ALogP 4.06, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: DCGOHGQJHJXBGW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 569.68, ALogP 5.31, HBA 6, HBD 2, PSA 118.37, QED 0.32
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.Cl
InChIKey: PWSRWJMEGVKWES-WPTDRQDKSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 assessed as inhibition of collagen cross linking compound replenishment for 5 days and measured on day 7 by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.52, ALogP 3.38, HBA 5, HBD 2, PSA 105.63, QED 0.58
Compound (SMILES): NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: VXKXYVIOPMTDAL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 3 hrs followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCOCC2)ccc1OCc1ccccc1
InChIKey: ABAQMTMQQSSUGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human lymphoblastoid cell-derived LRRK2
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.44, ALogP 3.14, HBA 6, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
InChIKey: UFFFDUINWKEBCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 615.67, ALogP 6.75, HBA 7, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): C[C@@]12CN(c3ccccc3)c3ccccc3[C@@H]1CCN2
InChIKey: OHCPINQLTJGNRS-FUHWJXTLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human recombinant dopamine D2 receptor expressed in stable fibroblast cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GCOJNVSSODRPBC-LZUDCTEISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human neurotensin receptor 1 stably expressed in CHO cells preincubated for 20 mins to 2 hrs followed by addition of NT (8 to 13) measured upto 180 mins by FACSCalibur flow cytometry analysis
Measurement: Kd = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1598.02
Compound (SMILES): Cl.NCC1C(c2ccccc2)C1(F)F
InChIKey: SIMBDBWJNGBXGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2347 nM (pChEMBL 5.630000114440918)
Descriptors: MW 183.2, ALogP 1.99, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): S=C1Sc2cc(Br)ccc2C2=NCCCN12
InChIKey: CMXWNQQNLFMQSM-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: TYAXMRQHRRSKHY-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.55, ALogP 2.74, HBA 6, HBD 1, PSA 94.3, QED 0.87
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: AFJUDDQTSKTAGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate measured after 1 hr by MAO-glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.52, ALogP 1.24, HBA 9, HBD 1, PSA 125.01, QED 0.67
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QAUFHDKPIPYJNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.88, ALogP 2.17, HBA 6, HBD 2, PSA 122.29, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: LNGZJFXUFKZNFE-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.5, ALogP 5.23, HBA 6, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: UORHUEYQEKFSIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOR (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.44, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Fc1ccc2nc(-c3ccnnc3)n(C3CC3)c2c1
InChIKey: UEYHDTZWMYAJCW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Enzyme Assay: Enzyme assays for inhibitor screening employed CYP11B2 and CYP11B1 enzyme enriched microsomes and were run at the Km of the respective substrates. Products of the enzyme reactions, aldosterone for CYP11B2 or cortisol for CYP11B1, were measured by LC-MS. Assays were run under conditions of less than 20% substrate turnover. Inhibitor IC50s were generated by determining the product formation in the absence or presence of inhibitor at various concentrations. In the absence of the test compound, the product formed (Pt) in each data set was defined as 100% activity. In the absence of enzyme, the product formed (Pb) in each data set was defined as 0% activity.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1
InChIKey: QTEMPVGNCZGUQZ-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 412.9, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCCN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: BTJFMVNGAMYMNQ-IBBOJXSKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 696.66, ALogP 6.51, HBA 5, HBD 1, PSA 94.99, QED 0.26