lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: NLEYLBDFJMEBQD-KLJDGLGGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 730.99, ALogP 4.42, HBA 6, HBD 7, PSA 206.79, QED 0.09
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCOCC2)CC1
InChIKey: ZMUJRYQNZFFKPP-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 345.4, ALogP 0.92, HBA 6, HBD 0, PSA 67.92, QED 0.83
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CC(O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FXMKLGRHXAJJMW-HPPAOWGVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 618.76, ALogP 5.95, HBA 5, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIKey: DSMFZNYMBWVYOE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 642.71, ALogP 4.84, HBA 7, HBD 3, PSA 141.84, QED 0.2
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1c(Cl)cccc1Cl
InChIKey: VZEAHSYFWNNGTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 223.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): CC(C)CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: BVJZFQUOFDHFEL-AKAIJSEGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.5, ALogP -1, HBA 12, HBD 4, PSA 188.7, QED 0.39
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ncccc34)CC2)c2ccccc2o1
InChIKey: SJPPKVWCJFOONA-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 415.5, ALogP 3.36, HBA 7, HBD 1, PSA 74.5, QED 0.38
Compound (SMILES): Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: DVSLMYWENSQQCL-WBPUTQLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.89, ALogP 2.49, HBA 6, HBD 3, PSA 79.15, QED 0.73
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)cc1
InChIKey: CVWSDOROKSQLGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.32, ALogP 2.19, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(Cl)c3)cc2)c1
InChIKey: GVAZXNHECYFLDI-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.85, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ncnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: JILXKKKBOFQHHM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.3
Compound (SMILES): CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)Cc4ccccc4)CC32)nn1-c1ccccc1
InChIKey: HHBXZUNQLWOTOK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of T-type alpha1H channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.59, ALogP 3.63, HBA 4, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: XOWCMOXFCILKHO-QBYKQQEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 537.66, ALogP 5.22, HBA 5, HBD 3, PSA 108.8, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ZHWIKUYCPQHTGA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.55, ALogP 3.08, HBA 8, HBD 1, PSA 116.75, QED 0.35
Compound (SMILES): NCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CN)cc2)cc1
InChIKey: ITMNTGSOXHQAAV-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.63, ALogP 4.09, HBA 5, HBD 4, PSA 76.1, QED 0.44
Compound (SMILES): c1ccc(CNCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: KJQCEGCOMRWCTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 39264.49 nM (pChEMBL 4.409999847412109)
Descriptors: MW 314.39, ALogP 4.78, HBA 3, HBD 1, PSA 38.06, QED 0.58
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: UHDXZSZXALTMPM-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 54870 nM (pChEMBL 4.260000228881836)
Descriptors: MW 360.78, ALogP 3.03, HBA 6, HBD 0, PSA 82.17, QED 0.51
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: ISOXRTFODGKLOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 504.64, ALogP 1.08, HBA 11, HBD 2, PSA 139.46, QED 0.5
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIKey: WSJYWRGGMDNKPK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 690.93, ALogP 6.74, HBA 8, HBD 4, PSA 123.6, QED 0.06
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2F)C1
InChIKey: PURMXILRTAGUHU-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.34, ALogP 1.64, HBA 6, HBD 2, PSA 93.94, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: RVOKWTRGVFFBKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 432.51, ALogP 4.32, HBA 6, HBD 2, PSA 103, QED 0.44
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIKey: SPWUNHDCOAYNOQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.01, ALogP 5.85, HBA 6, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC1CCCO1
InChIKey: SHIWQBRKEVPYAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.47, ALogP 2.95, HBA 6, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): O=c1/c(=C\c2ccc(Cl)cc2)sc2n1CN(c1ccc(Cl)cc1)CN=2
InChIKey: UUUNLPBTYNCQGI-CXUHLZMHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.3, ALogP 3.1, HBA 5, HBD 0, PSA 37.6, QED 0.67
Compound (SMILES): Nc1ccc2oc(N3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: KICGZMCEVMIAFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 6757 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.38, ALogP 2.73, HBA 5, HBD 1, PSA 58.53, QED 0.75
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CCCc4cc(B(O)O)ccc43)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GFZDWTNUJBMDCC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.46
Compound (SMILES): COCCN(C)c1ccc2nc(C3(F)CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: PUOWKWPAXWOGIH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.59, ALogP 5.06, HBA 6, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VCXJUGPYFAZOLG-JHIWIFHOSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 3249.68
Compound (SMILES): COCCO[C@H]1CC(C(=O)OC)[C@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1
InChIKey: GFKWWUOQAKERHY-TWYWNPGRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 597.03, ALogP 4.7, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): C#CCN1CCC(CCc2ccccc2)CC1
InChIKey: RCFXHEJUWHACAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 4603.4 nM (pChEMBL 5.340000152587891)
Descriptors: MW 227.35, ALogP 2.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cccnc21
InChIKey: VUQBCVVSFNJLBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): C/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JPBAUZVSYQSYPP-YFHOEESVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.65, ALogP 4.9, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: XCDRGCRQJSNOSC-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP assessed as affinity constant of first step of the binding event pre-incubated for 2 hrs before addition of ZGP-pNA substrate and measured every 30 secs for first 60 mins followed by every 2 mins for next 5 hrs by dilution assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.4, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)[nH]n1
InChIKey: BJIQOLGGHRAXIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.39, ALogP 6.88, HBA 2, HBD 3, PSA 69.81, QED 0.37
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](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](C)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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QELHXZVXMWGTPU-KUVZEKDXSA-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 absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 3654.14
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YNOZKXUJJDQIBV-CEYBZXHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 2914.53
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: IUTLFZDIWVAHED-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 684.03, ALogP 7.75, HBA 4, HBD 3, PSA 111.73, QED 0.12
Compound (SMILES): CN(C)CCOc1cc(NCc2nc(-c3ccccc3)c[nH]2)ccc1C(=N)N
InChIKey: ITQRHXNRVOUJTK-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.48, ALogP 2.91, HBA 5, HBD 4, PSA 103.05, QED 0.34
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: ARDNBQBYCPXKGU-LDADJPATSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 533.65, ALogP 5.94, HBA 5, HBD 2, PSA 109.77, QED 0.18
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(F)c(-c3ccncc3)c2)C1
InChIKey: QDVVFAZLEFMOHY-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.33, ALogP 2.17, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CN(C(=O)Nc1cccc(Cl)c1)C1CCN(C#N)C1
InChIKey: MSZLDQCXRMELOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.74, ALogP 2.36, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): CCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](c7ccccc7)N(CC)CC)[nH]6)ccc5c(=O)c43)c2)[nH]1)c1ccccc1
InChIKey: KVGZMEGPCWHQJL-JTSNZIGCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 931.1, ALogP 10.27, HBA 8, HBD 2, PSA 134.67, QED 0.08
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2Cl)C1=O
InChIKey: BLXCYXQUSIEXTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.93, ALogP 4.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(OC)c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: PXPHOMJZPNVWMG-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.59, ALogP 4.42, HBA 6, HBD 2, PSA 71.61, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-FYZVQMPESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease G48V mutant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)o2)cc1
InChIKey: DXJQMVLYVBDLDV-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 428.47, ALogP 5.27, HBA 7, HBD 1, PSA 90.14, QED 0.41
Compound (SMILES): COc1cccc(C2CN(C(=O)CC3CCN(C#N)C3)C2)c1
InChIKey: KIXBWBXOMKSLCW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: CTDCQQXDSZWWIE-HRAATJIYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.52, ALogP 3.12, HBA 5, HBD 3, PSA 96.27, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NRCRRUYZIFHEBT-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.83, ALogP 1.07, HBA 11, HBD 5, PSA 200.59, QED 0.18
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2cccc(CNC(=O)COCCOCCNC(=O)CS(=O)(=O)O)c2)CC1
InChIKey: CONBORMXGLTQFU-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in presence of PRPP by TR-FRET assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 687.82, ALogP 1.59, HBA 9, HBD 4, PSA 193.33, QED 0.09
Compound (SMILES): O=C1CCCC(C(=O)NC2=NN(c3ccc(Cl)c(Cl)c3)CC2)N1
InChIKey: JIWNQQOVEWCUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.23, ALogP 2.3, HBA 4, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): CCNCCOc1cc(COc2ccccc2)on1.Cl
InChIKey: LEEUCLXUYDDFEC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 262.31, ALogP 2.24, HBA 5, HBD 1, PSA 56.52, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: COVOFUSTFFLTKA-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.4, ALogP 3.68, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: CTGIWUICWUEGJN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using p53 (317 to 320 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.3, ALogP 4.43, HBA 3, HBD 1, PSA 54.98, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O
InChIKey: YTUFHOKUFOQRDF-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR double T790M/L858R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.4, ALogP 3.32, HBA 5, HBD 2, PSA 82.53, QED 0.72
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(C4CC4)cc3[nH]c2=O)ncc1C#N
InChIKey: IQGRWPVZOSEPGO-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.85, ALogP 3.9, HBA 6, HBD 2, PSA 103.69, QED 0.68
Compound (SMILES): COc1cc(OCc2ccccc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PEKGYVZFDTYQAI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 421.48, ALogP 5.11, HBA 8, HBD 0, PSA 71.02, QED 0.38
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Cl)cc12
InChIKey: VJPJWNIYTXLISE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.71, ALogP 3.7, HBA 2, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): Nc1nc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZJHRZQQMZWMFRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.94, ALogP 0.78, HBA 8, HBD 5, PSA 170.05, QED 0.28
Compound (SMILES): CC(C)(NC(=O)c1cc2ccccc2n1CCCCCO)c1ccccc1
InChIKey: KWGNXUTYQORRHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.49, ALogP 4.47, HBA 3, HBD 2, PSA 54.26, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: FIJHLQUEDUYOLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.61, ALogP 3.58, HBA 8, HBD 1, PSA 111.45, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: VFIRBTJENUGSDT-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 576.07, ALogP 5.6, HBA 7, HBD 1, PSA 91.56, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc(C(F)(F)F)cs3)c1=O)COC2
InChIKey: YSXVOIJEAUPIBJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 419.34, ALogP 0.92, HBA 8, HBD 3, PSA 130.75, QED 0.66
Compound (SMILES): C[C@H]1CO[C@H](c2ccc(N)nc2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QFHMBWDXZWRJJD-KKSFZXQISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 410.52, ALogP 3.17, HBA 6, HBD 2, PSA 89.71, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccnc1
InChIKey: ZEJGBMJTWGELMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.34, ALogP 1.55, HBA 7, HBD 2, PSA 119.61, QED 0.82
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc12
InChIKey: ZRIRLWBZGKNIFV-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.48, ALogP 3.13, HBA 7, HBD 0, PSA 88.65, QED 0.41
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: JJTJZAROTNIJSJ-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.39, ALogP 2.58, HBA 5, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: MVZYIPCJBOOBGD-GOSISDBHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.96, ALogP 5.96, HBA 5, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): CN(C)Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: QEMBAUOTJNSDTQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.33, ALogP 2.13, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: LUDBUNFYCFJHHY-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.54, ALogP 2.83, HBA 7, HBD 2, PSA 114.62, QED 0.58
Compound (SMILES): Cc1nn(C)cc1-c1ccn2c(C(=O)N(C)[C@@H]3CCN(C#N)C3)cnc2c1
InChIKey: ORCWNWGCFVDWFE-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.43, ALogP 1.67, HBA 7, HBD 0, PSA 82.46, QED 0.66
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc3ccccc23)s1
InChIKey: OEQAIWGPRVSJAU-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: QJKKKFYLHKLADL-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 cell membranes by radioligand competition assay
Measurement: Ki = 262.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.39, ALogP 2.25, HBA 7, HBD 2, PSA 107.31, QED 0.53
Compound (SMILES): CN1CCN(C#N)C[C@@H]1C(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: FHSYRRUBKHEBKY-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 327.41, ALogP 1.85, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccnc(C)c4)s3)nc(C)n2)CC1.Cl
InChIKey: ACHMTQBTMFXRRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.54, ALogP 3.5, HBA 8, HBD 1, PSA 70.07, QED 0.71
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: VZWQQUNZSFNVNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 3.85, HBA 7, HBD 0, PSA 62.97, QED 0.36
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1
InChIKey: DXPZLYDUMUHVRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.59, ALogP 6.89, HBA 4, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: DHDFHJSTIPECRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1
InChIKey: ZMLWDTSYBVZHLZ-CCEZHUSRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.56, ALogP 3.88, HBA 5, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CCO)nn12
InChIKey: AIQZOKCURJAIIL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 348.34, ALogP 2.26, HBA 7, HBD 1, PSA 92.03, QED 0.61
Compound (SMILES): COc1ccc(CCNc2c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)nc3ccccn23)cc1OC
InChIKey: ACFFKSJIZNMPRF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 584.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.68, ALogP 6.17, HBA 8, HBD 1, PSA 86.86, QED 0.23
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(Cl)nc3)c(O)cc2Br)C1=O
InChIKey: DQSSCCHGXLBPMP-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.71, ALogP 3.84, HBA 7, HBD 1, PSA 92.62, QED 0.55
Compound (SMILES): O=C(C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)N1CCCC1
InChIKey: VWGXLGSVGWVXOJ-QVJDATKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 438.52, ALogP 2, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCCCCCC(=O)OC)=C2c1ccccc1
InChIKey: UJNJJWSASAHDOB-NGCAANIMSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.71, ALogP 7.96, HBA 3, HBD 1, PSA 52.32, QED 0.23
Compound (SMILES): CC(C)c1cc(N2CC(N)C2)nc(N)n1
InChIKey: AKMCDNOSDOZEAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 207.28, ALogP 0.33, HBA 5, HBD 2, PSA 81.06, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: ZNXHQGLZPSUMSL-QRBWNZBVSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 552.05, ALogP 0.75, HBA 9, HBD 5, PSA 148.43, QED 0.21