lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](C[SeH])NC(=O)OC(C)(C)C
InChIKey: AGYRRKXWYRTCFS-MRVPVSSYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 266.24
Compound (SMILES): Cl.Cl.N#Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIKey: DRIIGVYRRMCDIA-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OZZSGLNQEWEJTN-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human V1a receptor expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1025.22
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: NWDCTXUFRKENTN-LJQANCHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)c2)cc1
InChIKey: DAXYHRMMXOEEIK-FDAWAROLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 383.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCCC3)cc2CN2CCc3ccccc3C21
InChIKey: ZJLQVNQXVJLIGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.64, ALogP 4.94, HBA 5, HBD 1, PSA 48.05, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: CWFPAGTYEVURHX-YOWOAZAYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 954.14, ALogP -1.29, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: SVPJPHGWXMOMQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 574.11, ALogP 6.37, HBA 7, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: CDJMQOCUCVPNIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.41, ALogP 2.28, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
InChIKey: UQLNFMWULDICJZ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.53, ALogP 2.77, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN2CCN(S(C)(=O)=O)CC2)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: VXDRZNOYRUZJRY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 742.88, ALogP 1.19, HBA 14, HBD 0, PSA 159.43, QED 0.26
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1C[C@H](C2)[C@@H](O)C1
InChIKey: KCCBHMDLTMFMBQ-FOGDFJRCSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2C)o1
InChIKey: KPVFOUNLQKBYIP-MRXNPFEDSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.5, ALogP 2.8, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCOCC2
InChIKey: WFVMDJXIYGUERD-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 463.51, ALogP 3.25, HBA 8, HBD 2, PSA 111.72, QED 0.7
Compound (SMILES): O=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIKey: VVEJKTJFDNJXPE-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.47, ALogP 2.75, HBA 8, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3c(c2)COC3)cc1NS(C)(=O)=O
InChIKey: VSISQTFMJQXYDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.37, ALogP 2.16, HBA 5, HBD 1, PSA 77.52, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc1)C2=O
InChIKey: KBUKRPQXMLIHGN-JLPGSUDCSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 492.54, ALogP 4.3, HBA 5, HBD 2, PSA 118.38, QED 0.41
Compound (SMILES): N#Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: KOBXGDPSXGREFC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 2.01, HBA 4, HBD 0, PSA 39.39, QED 0.66
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GQNRDWAOABGWGP-KQYNXXCUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 524.23, ALogP -0.92, HBA 14, HBD 7, PSA 253.11, QED 0.13
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(Cl)cc1
InChIKey: ZFBVUFNMKSTGRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(F)c(-c2ccccc2)n1
InChIKey: TWYOKEDUASTWTL-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.48, ALogP 2.74, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)sc2n1
InChIKey: VSUINSXMIMTYLR-NVXWUHKLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.54, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)c(F)c12
InChIKey: ZONNJVAMPATABV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 259.28, ALogP 3.2, HBA 3, HBD 1, PSA 42.84, QED 0.78
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](C)C(=O)N[C@@H](C)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@@H](C)O
InChIKey: SGEMOMRHUXTMFM-YIIYVHIOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 3919.41
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)ccc1O.Cl
InChIKey: ZYTOOBSCVFGQBC-FTPOTTDRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using luciferin derived luminogenic substrate measured after 20 mins by luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.56, ALogP 4.76, HBA 6, HBD 3, PSA 89.05, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: APPQCNILPLGSEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by ELISA
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 508.33, ALogP 4.19, HBA 5, HBD 4, PSA 120.92, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KAYKWKOWEOGULE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Dixon plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 4.46, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: MWHQQWNHUURCGY-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CCCNNC(=O)c1ccc(CNCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: VULGAHZSDLRTRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 87.98 nM (pChEMBL 7.059999942779541)
Descriptors: MW 297.4, ALogP 2.62, HBA 3, HBD 3, PSA 53.16, QED 0.52
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: VWFPTHLMPIVICG-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 316.74, ALogP 2.87, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
InChIKey: RQBDYYJQGOGHRD-GDUXWEAWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 593.72, ALogP 7.11, HBA 6, HBD 3, PSA 71.62, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(C#N)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: LWBLFKWXBXEZMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 567.52, ALogP 5.31, HBA 6, HBD 2, PSA 83.87, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: DQOGQIXFWPGESA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from dopamine D1 receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IIDGVCJTMDUJRC-MDCYEDDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 768, ALogP 1.23, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCC(c4ccc(Cl)cc4)C3)CC2)n1
InChIKey: LGBZJJUMJJPTBP-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.87, ALogP 2.5, HBA 5, HBD 2, PSA 74.07, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: OUNZLBTXEMRQQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): Cn1cc2c(nc(NCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: DBFDINVOVVQZIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 426.48, ALogP 2.99, HBA 10, HBD 2, PSA 124.4, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: UEPXBTCUIIGYCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to wild-type human partial length BRAF (S429 to E741 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 502.49, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.51
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2OC)o1
InChIKey: SDZJEFRAJDSNQW-OAHLLOKOSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.5, ALogP 2.5, HBA 7, HBD 4, PSA 158.41, QED 0.11
Compound (SMILES): Nc1nc2c(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: RYXDPLCKAXGBRO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 474.37, ALogP 5.44, HBA 6, HBD 3, PSA 99.68, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: GMZNLVJBFAAQFP-FCRYVSRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 718.59, ALogP 0.67, HBA 6, HBD 5, PSA 193.79, QED 0.19
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GWZNJBBWDDNMOZ-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 human HEK cells by radioligand binding assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 617.84, ALogP 8.22, HBA 6, HBD 1, PSA 72.28, QED 0.13
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: SVIMHPLJLPQHHH-SORRNWNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.157 nM (pChEMBL 9.800000190734863)
Descriptors: MW 849, ALogP 7.01, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: QSCXVDUYLNRJOH-FPNNDXFKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 796.78, ALogP 3.09, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@@H](C)C(=O)N4CCOCC4)ncnc3n2C)c1C
InChIKey: FCVYQXINZPUIGX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.47, ALogP 1.21, HBA 9, HBD 1, PSA 102.99, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CCCNC3)n2)cn1
InChIKey: FDZBZSBLRVVIGJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.45, ALogP 2.53, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C#N)cc(-c2cnc3cnccn23)c1
InChIKey: HTLGYDDHGAGGEE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 5637 nM (pChEMBL 5.25)
Descriptors: MW 511.51, ALogP 6.77, HBA 5, HBD 1, PSA 83.08, QED 0.28
Compound (SMILES): C[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@@H](C(=O)O)CC1
InChIKey: MTGKHQWAOPFIAB-AJHZIAPWSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human Gal4-fused RORalpha LBD (272 to 556 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 641.58, ALogP 6.3, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RKTLCRIAGOMGHI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 418.5, ALogP 5.88, HBA 4, HBD 1, PSA 59.29, QED 0.39
Compound (SMILES): CC[C@H]([C@@H](CCc1ccc(F)cc1F)C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2O)o1)N(O)C=O
InChIKey: HZDCKFHPPHWBDK-XMSQKQJNSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 633.56, ALogP 2.77, HBA 9, HBD 6, PSA 215.94, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZFRFYTQLMOGNEY-DKUDOZJNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C(C)c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: PJUOZIJFRRQDGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 522.63, ALogP 2.56, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: KAVAYCIGKVCUHE-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Anhui/1/2005(H5N1)) Neuraminidase N1 H274Y mutant in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.78, ALogP 6.16, HBA 5, HBD 3, PSA 79.46, QED 0.22
Compound (SMILES): O=C(O)[C@H]1CC[C@](F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: IXBCMUKVFIGIKH-PNOGGZOTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 671.58, ALogP 6.31, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): O=C1NC(c2ccc(C3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: NYMUTUXAFLCPSG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate production
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.1, ALogP 7.77, HBA 4, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CC[C@H]1c2ccc3ccccc3c2OC[C@@]1(C)N
InChIKey: RBHBTBBWGMVKHC-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1cccc(Br)c1
InChIKey: OEEUQWKXDQQNAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): C=CC(=O)OCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XOSUZIPWVSJZRF-HAXDFEGKSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 46 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 488.93, ALogP 1.8, HBA 11, HBD 4, PSA 157.64, QED 0.2
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1
InChIKey: JKRKINMOUTUBKN-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.36, ALogP 3.46, HBA 5, HBD 3, PSA 78.94, QED 0.66
Compound (SMILES): O=CN(O)C[C@@H](CCCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: BTZOUHZSWKLMGS-OAQYLSRUSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.51, ALogP 3.24, HBA 5, HBD 3, PSA 111.88, QED 0.17
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KAOFRGOIKKCOFS-VEPNZUSMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 615.71, ALogP 6.37, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): O=C(CCCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: ANEGWBSRMWKRAC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.93, ALogP 4.8, HBA 8, HBD 4, PSA 116.99, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)c(S(=O)(=O)F)c2)cc1
InChIKey: IWWPAOICJQXCQO-AREMUKBSSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of recombinant human N-terminal 6xHis-tagged Bcl-w (M1 to R171) expressed in Escherichia coli using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): CN1CCN(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: RNQYAHXSPSWXBW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.59, ALogP 5.01, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: MIMRQUUGDOYHSE-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6/GST-tagged human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(epsion-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 18.31 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.6, ALogP 4.63, HBA 7, HBD 3, PSA 104.21, QED 0.36
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O
InChIKey: RDJVGIGMQKDCAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of human IDO2 transfected in human U87MG cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated with for 6 hrs
Measurement: IC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 333.35, ALogP 1.77, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): COC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RXYSJDXUCZUPLZ-IBHWKQIPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 137.31 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.57, ALogP 1.94, HBA 8, HBD 3, PSA 121.22, QED 0.53
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: XMUAOGNMQICAAN-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 469.29, ALogP 2.95, HBA 8, HBD 2, PSA 118.64, QED 0.64
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: XYKICRBHOLYQGR-HCCBAUPYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 544.1, ALogP 5.07, HBA 8, HBD 3, PSA 96.09, QED 0.27
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: ONMBGJDPYPLDFV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.55, ALogP 2.63, HBA 7, HBD 3, PSA 96.17, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2c(-c3ccoc3)ccnc2c1O
InChIKey: GIWKGDCTAURPSA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with VimPro-GFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring reduction in vimentin expression after 72 hrs by Hoechst 33342 staining based GFP reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.27, ALogP 3.16, HBA 4, HBD 2, PSA 75.36, QED 0.7
Compound (SMILES): CC1CC(C)CN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIKey: ODXBCOYBIAXPCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.52, ALogP 4.43, HBA 6, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: WVSPXFSGMWZENE-SSUZURRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 684.2, ALogP -0.68, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): Cn1c(Oc2ccccc2-c2ccc(C(F)(F)F)cc2)cc(=O)n(O)c1=O
InChIKey: ORLZPBHAKQSJDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.31, ALogP 3.26, HBA 6, HBD 1, PSA 73.46, QED 0.71
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1
InChIKey: ZSMCHLGQBIZRJD-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.56, ALogP 3.52, HBA 6, HBD 3, PSA 111.88, QED 0.11
Compound (SMILES): CNC1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIKey: VSNAJJRWPXXBHW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): Cc1ccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIKey: KNFUPQYGUNLNSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 28510 nM (pChEMBL 4.539999961853027)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2F)C1=O
InChIKey: LBUMRHRNIHWDBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.N.N
InChIKey: XAOPIFKHPAAJFM-SLJRUNRGSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 805.88, ALogP 4.61, HBA 11, HBD 5, PSA 234.12, QED 0.04
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCNCC5)c4n3)nnc21
InChIKey: BKDNXYLZMURERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 416.49, ALogP 2.33, HBA 9, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: VEOHVGGIOZDGJG-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.48
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: VBJNGPHBISORIA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.1, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JHQQIKQJEPGCFP-UHFFFAOYSA-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 4.03, HBA 7, HBD 1, PSA 76.31, QED 0.64