lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OC(F)(F)F)c(O)cc2Br)C1=O
InChIKey: MFYXRWVGSHNQOM-OQFOIZHKSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.16, ALogP 3.72, HBA 5, HBD 1, PSA 66.84, QED 0.77
Compound (SMILES): CNc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCN(C)CC4)cc3)sc2n1
InChIKey: JZHBEFKOFNWECF-UHFFFAOYSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.59, ALogP 3.7, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N
InChIKey: YDOIDJXVWAVDGD-MEDUHNTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.43, ALogP 3.15, HBA 8, HBD 2, PSA 99.4, QED 0.71
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: XQIIZGJSJOEPKG-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 383.88, ALogP 3.83, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
InChIKey: VZPCTYXYROFNQP-MLQIYEICSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 847.84, ALogP 3.01, HBA 8, HBD 4, PSA 186.56, QED 0.25
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: AGTBDYUKVYUOHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) by TR-FRET competitive binding assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 120.08, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(F)c4)c(C)c3)nc2)CC1
InChIKey: AXXNRMISICMFNS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 2.84, HBA 6, HBD 1, PSA 91.32, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN)cc4)c3n2)c1.Cl
InChIKey: LVMQNBNZPASSTN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length unphosphorylated AKT3 (1 to 479 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.52, ALogP 4.15, HBA 7, HBD 3, PSA 124.74, QED 0.37
Compound (SMILES): C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
InChIKey: IUWWRSQCDUQDEZ-CAQPCFEESA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK in human CAL51 cells assessed as decrease in phosphorylated KNL-1 T943 levels after 1 hr by Western blot analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.99, ALogP 5.46, HBA 7, HBD 3, PSA 112.6, QED 0.35
Compound (SMILES): O=c1cc(-c2ccccc2F)sc2c1ccc1ccccc12
InChIKey: YJKHADKUGZKXCS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 582.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.36, ALogP 5.22, HBA 2, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NCO)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: RBPXDDKOZBAQRF-ZSCHSRKISA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in presence of 0.01 % Triton X-100 by continuous spectrophotometric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.56, ALogP 4.26, HBA 7, HBD 4, PSA 111.64, QED 0.41
Compound (SMILES): CS(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: FOURCEVMOOIJLT-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.58, ALogP 3.37, HBA 10, HBD 1, PSA 132.12, QED 0.42
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: BBKUXAVSLNIJJY-KWXIBIRDSA-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 642.71, ALogP 3.04, HBA 8, HBD 6, PSA 211.67, QED 0.04
Compound (SMILES): CN1CC2CN(c3cc(C(F)(F)F)ccc3CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2C1
InChIKey: GLGGKOKQRXGJIL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.48, ALogP 4.45, HBA 5, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): Nc1nc(-c2ccc(CO)cc2)nc2sc(-c3ccco3)nc12
InChIKey: RVEWYNPAAMHLSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 324.37, ALogP 3.09, HBA 7, HBD 2, PSA 98.06, QED 0.6
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccccc4C(F)(F)F)s3)cc(=O)n2c1
InChIKey: VZJJEUDTFJIVFB-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CCn1ncc(-c2nc3c(NC4CC(=O)N(CC(C)C)C4)ncnc3n2C)c1C
InChIKey: CBJZJWGYMFLHTH-UHFFFAOYSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.5, ALogP 2.22, HBA 8, HBD 1, PSA 93.76, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GYEPIDGLKZAHSN-CVIYXSBDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 805.93, ALogP -3.02, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): Cl.Cn1c(SCCCNCC2CC2c2cc(F)ccc2OCCF)nnc1-c1ccccc1
InChIKey: JFPQLMHSAZGNCS-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 = 524.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.58, ALogP 4.85, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c2ccccc12
InChIKey: COZDKQNJDUPHIX-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.42, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RGPRJSBINXTKTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.46, ALogP 6.49, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIKey: JZKYEGPUISOCLD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.55, ALogP 6.08, HBA 4, HBD 2, PSA 84.23, QED 0.29
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2s1)C(=O)O
InChIKey: NULRHNFUZMPYBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at Gal4-fused PPARdelta LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 483.49, ALogP 7.73, HBA 5, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: GQCJLKQQKSHGDL-GMIULXCTSA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 928.06, ALogP -2.92, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): Cn1cc(Cl)c2c(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)ccnc21
InChIKey: LQNZFNWBROGUOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.24, ALogP 5.07, HBA 7, HBD 2, PSA 90.88, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(F)c2)n(C)c1=O
InChIKey: UQRBIGXUXYIMBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1cc(NC(=O)NC2CCC(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: SNYQSPGQFDKITH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) cytoplasmic domain expressed in baculovirus expression system using IRS1 as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 538.01, ALogP 5.22, HBA 8, HBD 5, PSA 146.37, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIKey: DPFBQWMZIHXZPO-XDJHFCHBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.4, ALogP 1.02, HBA 5, HBD 3, PSA 121.85, QED 0.41
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(=O)OC)cc12
InChIKey: JBKOPAJOLXKSND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.84, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IKZQUGCXKOIVLF-CZZKCPPWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 739.92, ALogP 3.98, HBA 8, HBD 6, PSA 186.2, QED 0.11
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CCc4c(B(O)O)cccc43)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: AJDOHLSGOKTGAK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase C316Y mutant transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 562.43
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-JBHDBRJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: DCYNUSJJYCIKCX-ZLNBOQQZSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 962.51, ALogP -2.27, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: MLAUBNUNAKNFHB-LJQANCHMSA-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 - ( 1 ⁢ 0 ⁢ 0 ⁢ ( 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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: OMBBXCDTSGWLCU-OAQYLSRUSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 504.61, ALogP 2.57, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CC4(COC4)C3)cc21
InChIKey: PRUJNFMDYCFTPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 2: Alternatively, the protein kinase activity of the compounds described herein were tested using the ASK1/MAP3K5 assay by Reaction Biology Corp. The assay procedure can be found on Reaction Biology Corp.website at http://www.reactionbiology.com/webapps/site/KinasePDFs/ASK1_MAP3K5.pdf. ASK1/MAP3K5 was used as the protein kinase and 20 μM of myelin basic protein (MBP) and 10 μM ATP were used as the substrate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)Cc1ccccc1)OCc1ccccc1
InChIKey: JSIMZLXUNMBVPN-OSEFVOAZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.62, ALogP 5.36, HBA 4, HBD 2, PSA 80.32, QED 0.29
Compound (SMILES): COC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: HAHBYABDAIXZLF-INIZCTEOSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.94, ALogP 4.54, HBA 6, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)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](CO)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)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JQENMIHVVBTWDQ-ZRFHBHASSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3838.29
Compound (SMILES): CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: SWZUEZDIXYKAGY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 18 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.42, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4OC)C(=O)N(C)C5)c3)cnnc21
InChIKey: XPSAGIQSESMIJK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.44, ALogP 3.91, HBA 6, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnc(C)s1)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: LMXBCHXXOUDFDR-KVISLYRKSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 593.77, ALogP 1.47, HBA 9, HBD 4, PSA 169.58, QED 0.24
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CS(=O)(=O)O
InChIKey: QKBNVHOVHIVAOY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 548.66, ALogP -0.19, HBA 10, HBD 4, PSA 161.88, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: DIFQOQWBAQGDGD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.66, ALogP 6.27, HBA 7, HBD 4, PSA 135.44, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: PLWFGVRFZQSLKE-QVMCWBLBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human Raji cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 684.88, ALogP 5.76, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: USRSUENXGCNYPN-BKKYOMMVSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 969.12, ALogP -3.69, HBA 13, HBD 16, PSA 416.95, QED 0.02
Compound (SMILES): COc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: WIQDMYVWEJAYQM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 378.45, ALogP 4.62, HBA 5, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2nn(C3CCN(C(=O)CC(C)(C)C#N)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
InChIKey: NQWJYXLLLYRYCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.7, ALogP 5.6, HBA 8, HBD 2, PSA 137.42, QED 0.25
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LRTRTHZPODDVLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 481.56, ALogP 6.2, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: ATKXLLSBCNUHPV-UEIGIMKUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.5, ALogP 3.41, HBA 3, HBD 3, PSA 60.16, QED 0.32
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1
InChIKey: IZCIYUNGVIXYJY-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Binding affinity to recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS by ROX dye based thermal shift assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 249.27, ALogP 3.16, HBA 3, HBD 1, PSA 61.09, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)OCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WAKHSGZPGZIDOP-BYQQZPSGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 801.95, ALogP 3.14, HBA 9, HBD 7, PSA 211.08, QED 0.11
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc3nc(N)sc3c2)CC1
InChIKey: BVPOOCGZNPNMLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.39, ALogP 1.9, HBA 6, HBD 1, PSA 85.52, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)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: XFVJLJRNFDPTHA-KQZSHLPZSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.12, ALogP -1.61, HBA 12, HBD 12, PSA 344.05, QED 0.03
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIKey: ARKWDAHDRBYVBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.33, ALogP 2.29, HBA 8, HBD 0, PSA 125.31, QED 0.31
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nccc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DXFOEMZXVYYLGH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.49, ALogP 4.06, HBA 9, HBD 3, PSA 149.66, QED 0.27
Compound (SMILES): CCCCn1cc(C#N)c2c(-c3ccc(C(F)(F)F)cc3F)c3c(nc21)-c1ccccc1C3=O
InChIKey: YLCHGUGGACXUSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT E138K using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.43, ALogP 6.74, HBA 4, HBD 0, PSA 58.68, QED 0.28
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: WUWDBIIUHKNYHJ-WGQQHEPDSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) assessed as initial inhibition constant nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 592.99, ALogP 1.81, HBA 13, HBD 4, PSA 191.78, QED 0.17
Compound (SMILES): Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O
InChIKey: ORKVHLCVQDSOAL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 306.29, ALogP 3.36, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: UXPYXEUULZIBIJ-RMLFSFLESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2603.01
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)n2)n1
InChIKey: RAFJQHUHEFBUDZ-MRXNPFEDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.5, ALogP 2, HBA 7, HBD 3, PSA 133.75, QED 0.14
Compound (SMILES): COc1cncc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: NQSRCZIIPFGOHW-OAQYLSRUSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.53, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.21
Compound (SMILES): Nc1cc(S(=O)(=O)[N-][N+](=O)[O-])cc([N+](=O)[O-])c1O.[Ag+]
InChIKey: DQIAIQBAUCKBTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.19, ALogP 0.14, HBA 8, HBD 2, PSA 180.77, QED 0.34
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1
InChIKey: HVLQWXXHYLOLCT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 503.58, ALogP 2.44, HBA 7, HBD 2, PSA 124.42, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc2ncsc2c1
InChIKey: ZOFVIOVNTWOIAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 603.13, ALogP 6.42, HBA 9, HBD 2, PSA 131.26, QED 0.22
Compound (SMILES): c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2ccccc2)cc1
InChIKey: KABZVCNOZFGCQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 600.8, ALogP 9.11, HBA 5, HBD 1, PSA 52.61, QED 0.11
Compound (SMILES): COc1ccc(-c2ccccc2Oc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: SAMSULGCUCSOJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5'-biotin ATGTGGAAAATCTCTAGCA annealed with ACTGCTAGAGATTTTCCACAT 3'-Cy5) substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: DILUHFXUBVYRJG-XJTARGMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.7, ALogP 5.75, HBA 6, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: VGELKXWRRBSONO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 401.78, ALogP 2.5, HBA 6, HBD 3, PSA 127.07, QED 0.68
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WAPQBKBKBNYWSZ-OAQYLSRUSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.51, ALogP 4.22, HBA 4, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): Cn1c(-c2csc(C3CCN(CC4=NC5N=CC=CC5N4)CC3)n2)nc2ccccc21
InChIKey: NSXFCOAQTRXPAW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 151.89 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.57, ALogP 3.21, HBA 8, HBD 1, PSA 70.7, QED 0.69
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIKey: PMXAVBSTGDVUEY-KMSLUKAPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 515.74, ALogP 6.14, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIKey: TVODKQJCFZGTRM-MRXNPFEDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.52, ALogP 2.81, HBA 7, HBD 3, PSA 130.34, QED 0.13
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: PNOMDVOEIIHCFK-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 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VBTADKPQDAPMTO-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Tyr mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 591.66, ALogP 0.12, HBA 8, HBD 4, PSA 177, QED 0.24
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(C(F)(F)F)ccc12
InChIKey: XRIQUIJXTJTTFY-UHFFFAOYSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.5, ALogP 3.28, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: YOOQNABHIRSAHK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of human Kv7.4 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 6.62, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cnc1OC
InChIKey: PWOYOIVVVCAQON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 563.72, ALogP 3.08, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc21
InChIKey: RXNWZWWEYCPZCV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 60 mins followed by substrate addition by discontinuous fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 3.15, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4nc[nH]c4n3)cc2c1
InChIKey: FZCUKXDHZVKFFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 766.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.36, ALogP 3.22, HBA 6, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)Cc1ccccc1
InChIKey: FRLZLQOBEPHJPT-VSGBNLITSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 671.68, ALogP 4.09, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): Cc1nnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIKey: XNZJMXBRWHMCOG-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIP1 in mouse L929 cells assessed as reduction in TNF/zVAD.fmk-induced necrotic death measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.38, ALogP 2.83, HBA 6, HBD 0, PSA 74.83, QED 0.82