lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: ODMWLLDLJAHWIY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 619.55, ALogP 8.07, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VQNCHRIEHZHEQE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 448.44, ALogP 2.78, HBA 6, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H] 7-OH DPAT from recombinant rat dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4233.18 +/- 499.10 nM)
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 405.46, ALogP 4.48, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.33, ALogP 1.21, HBA 6, HBD 4, PSA 118.3, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BZR as substrate
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C1CCC[N+]1(C)CC2.[I-]
InChIKey: MHQFIPMPNASAIS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)nc2ccsc12
InChIKey: YMMBLYPKHCSZPV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: MZSFHSYZSXEPLW-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.47, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QODZCSPDZVDCSD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 268.81 nM (pChEMBL 6.570000171661377)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMP-activated protein kinase alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGJ0
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 5 alpha1/beta2/gamma2 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G protein-coupled receptor 52 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A8I5ZQK1
Assay: Agonist activity at GPR52 in rat Striatal neuron assessed as increase in intracellular cAMP level incubated for 30 mins by Alphascreen assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCN2CCCCC2)cc1
InChIKey: NJJAMEFAQAHPGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.75, ALogP 6.55, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: AYLLCQPKGAMNHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 174.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 575.11, ALogP 7.03, HBA 7, HBD 2, PSA 94.6, QED 0.32
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: BDRDKDJERFXQSP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.76, ALogP 3.27, HBA 6, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: HNLMQCAPDINMPI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 558.64, ALogP 5.68, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIKey: ZANAAVXGSNLYBQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to recombinant human androgen receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.42, ALogP 4.45, HBA 4, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DVWBHLMOMYEMGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: JRJWAARCOBEVOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: HHCOJLNHWQAODR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl2 (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 709.67, ALogP 9.5, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrease in AKT phosphorylation at ser473 after 2 hrs by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant full-length human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C
InChIKey: BPAKJFLUBIRQKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.44, ALogP 2.92, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): C=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: FNXSSGUJRSBRDD-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 299.38, ALogP 1.82, HBA 4, HBD 1, PSA 65.12, QED 0.88
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21
InChIKey: RFKIMRWCLPYQNL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.74, ALogP 5.65, HBA 6, HBD 1, PSA 64.6, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3cccc4ccc(CN)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: IYPFXBNRYNDIDC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: VJUQIMXHRMEYAS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.55, ALogP 3.1, HBA 6, HBD 3, PSA 97.9, QED 0.47
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QANOEHVMUYBMFS-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.67, ALogP 1.31, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of human ULK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at recombinant human D2 receptor expressed in CHOK1 cells assessed as induction of beta arrestin2 recruitment measured after 30 mins by coelenterazine-based beta-galactosidase reporter gene assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HOWICUYRWBCICG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 457.96, ALogP 5.05, HBA 4, HBD 2, PSA 63.13, QED 0.41
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
InChIKey: XMFRRROSDAWYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.57, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: FHILTRSLURDEKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.53, ALogP 5.13, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-FYYLOGMGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Competitive tight binding inhibition of recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Affinity Phenotypic Cellular interaction: (R848-stimulated TNF+- release in peripheral blood mononuclear cells (PBMCs)) EUB0000639a IRAK4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cnc(F)c(F)c2)cn2ncnc12
InChIKey: RRJSTOLWZPFHFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)C2)n1
InChIKey: QYLYUTQSYHCBOD-HDICACEKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/CyclinT1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.38, ALogP 4.04, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MDIQQNWAXLRRDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: OYNIISWIMDFFAF-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to 15N-labeled human PD-L1 (18 to 134 residues) expressed in Escherichia coli BL21(DE3) by 1H-15N 2D HMQC NMR spectroscopic analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 448.56, ALogP 4.48, HBA 5, HBD 2, PSA 68.82, QED 0.42
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: QPIBSUKMBDQPIK-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 502.33, ALogP 1.2, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: IRTLXYIOFBGNOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant human AKR1C4 using S-tetralol as substrate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[nH]3)o2)c(=O)[nH]c1=S
InChIKey: PVKNPGQAFNALOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 537.61, ALogP 4.59, HBA 8, HBD 3, PSA 134.49, QED 0.27
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3cccc(F)c3)cc2c1
InChIKey: HHUOQHKKRABAQB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 329.4, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Oc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUTWNAKPHRTMAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from recombinant human D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HOTGVXAUSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VQNCHRIEHZHEQE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.44, ALogP 2.78, HBA 6, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 4.48, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to N-terminal His6-SUMO tagged recombinant human PDK2 by isothermal titration calorimetry
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 323.33, ALogP 1.21, HBA 6, HBD 4, PSA 118.3, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)nc2ccsc12
InChIKey: YMMBLYPKHCSZPV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QODZCSPDZVDCSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 980.83 nM (pChEMBL 6.010000228881836)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMP-activated protein kinase alpha-1/beta-2/gamma-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 6 alpha1/beta2/gamma3 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: CHO-based cAMP assay (human)
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCN2CCCCC2)cc1
InChIKey: NJJAMEFAQAHPGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.75, ALogP 6.55, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIKey: ZANAAVXGSNLYBQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to recombinant human mineralocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.42, ALogP 4.45, HBA 4, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: JRJWAARCOBEVOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: HHCOJLNHWQAODR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 709.67, ALogP 9.5, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human PC3 cells assessed as decrease in AKT1 phosphorylation at Ser473 after 2 hrs
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using Boc-Lys(trifluoroacetyl)-AMC as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C
InChIKey: BPAKJFLUBIRQKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at human M2 receptor assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.44, ALogP 2.92, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: VJUQIMXHRMEYAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.55, ALogP 3.1, HBA 6, HBD 3, PSA 97.9, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9 expressed in fall armyworm sf21 cells using PDKtide as substrate in presence of [gamma-32]-ATP
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at recombinant human D2 receptor expressed in CHOK1 cells assessed as inhibition of quinpirole-induced beta arrestin2 recruitment preincubated for 30 mins followed by quinpirole addition and measured after 90 mins by coelenterazine-based beta-galactosidase reporter gene assay
Measurement: IC50 = 328.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
InChIKey: XMFRRROSDAWYLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.57, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: FHILTRSLURDEKR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.53, ALogP 5.13, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-FYYLOGMGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant human thrombin using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Affinity Biochemical interaction: (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay) EUB0000639a IRAK4
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MDIQQNWAXLRRDO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: OYNIISWIMDFFAF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.56, ALogP 4.48, HBA 5, HBD 2, PSA 68.82, QED 0.42
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: QPIBSUKMBDQPIK-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 502.33, ALogP 1.2, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: IRTLXYIOFBGNOF-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Inhibition of recombinant human CBR1 using isatin as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49