lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: VDGNRINZFOHNLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.52, ALogP 0.66, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): Cn1c(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2cnccc2N)cc2ccccc21
InChIKey: WSPYOEVFMHNHCT-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.49, ALogP 2.98, HBA 5, HBD 3, PSA 102.04, QED 0.47
Compound (SMILES): N#Cc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIKey: JDUPIUFRVRIPBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.74, ALogP 3.56, HBA 5, HBD 1, PSA 87.39, QED 0.85
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: PLUSMKBFRWKXFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): C#CCN(CCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: KGDQUCQGDCWHAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Photoaffinity labelling of purified human A2AR (1 to 316 residues) by SDS-PAGE analaysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.55, ALogP 2.38, HBA 11, HBD 2, PSA 161.61, QED 0.17
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CCCC(=O)O)cc1
InChIKey: CJCRLXKNLWNPRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 257.33, ALogP 3.5, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: WTCHIIHPKHSHRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 404.47, ALogP 3.45, HBA 7, HBD 0, PSA 71.17, QED 0.52
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@@]3(O)[C@H]1C5
InChIKey: TXGDTWJQXOTSSV-URJOCYJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 3, PSA 94.92, QED 0.7
Compound (SMILES): NCC1=C(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CCCC1
InChIKey: HCZHUJUTBCLSTK-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.61, ALogP 4.3, HBA 4, HBD 2, PSA 54.18, QED 0.69
Compound (SMILES): CCSc1c(C(=O)NCCO)cnc2ccc(OCc3ccccc3)cc12
InChIKey: JWUKGSSDSKHMHA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.65, HBA 5, HBD 2, PSA 71.45, QED 0.58
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1
InChIKey: DMCFXJFPALOEIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.52, ALogP -0.37, HBA 7, HBD 5, PSA 150.98, QED 0.28
Compound (SMILES): Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DOUZUUJXQJZDQH-DARPEHSRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2813.9 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: NNDPMPAUZZKJMK-QGZVFWFLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): Nc1nc(NCCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: JYTHVDBRJGGODY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.37, ALogP 3.18, HBA 8, HBD 2, PSA 103, QED 0.58
Compound (SMILES): COc1ccncc1C#CCN.Cl.Cl
InChIKey: PHMMINVMDKDZGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 162.19, ALogP 0.4, HBA 3, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: KHJNCYCXAKBENU-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.67, ALogP 4.76, HBA 9, HBD 4, PSA 154.86, QED 0.21
Compound (SMILES): C#Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)c1
InChIKey: AEGQTTCICHMYAC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 462.51, ALogP 4.32, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZRDARTYKDDLPDI-RBBKRZOGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]-GLPG0974 from human FFA2 expressed in Flp-InT-REx 293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.92, ALogP 5.35, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): Cc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3cccs3)c(=O)oc12
InChIKey: RPVJSBOBODJWGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 5.03, HBA 5, HBD 1, PSA 62.55, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)cc1
InChIKey: JOBSWTWSOLMKSR-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.87, ALogP 3.32, HBA 6, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: WXCKEBVXHYBOCL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.39, ALogP 3.84, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): Cl.NCCCCNCCCCNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)NO)C3=O
InChIKey: AZXVVJIOYLECRG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected Sf21 insect cells using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.71, ALogP 2.19, HBA 9, HBD 5, PSA 174.17, QED 0.07
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F
InChIKey: YFYNWXCRDHBCSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.71, ALogP 5.5, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: QEVMEDXXEZKAFO-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.72
Compound (SMILES): CC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZGYVOPDRAPLRAG-PABOLRIOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 457.66, ALogP 6.04, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: GMTQIBOGHFJELF-KRWDZBQOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.43, ALogP 4.19, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVY aminoluciferin as substrate after 2 hrs by proteasome-Glo assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 525.61, ALogP 1.28, HBA 6, HBD 6, PSA 165.73, QED 0.19
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN(C)C)nc3C)n2)c(OC)c1
InChIKey: SDOPLVMVOKIZQS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.59, ALogP 4.32, HBA 9, HBD 1, PSA 72.4, QED 0.5
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCN(C3CC3)CC1)[C@H]1CCCc3cccnc31)C2
InChIKey: LFAGRDZGDMHKES-IAPPQJPRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.68, ALogP 3.65, HBA 5, HBD 1, PSA 34.64, QED 0.65
Compound (SMILES): CNC(=O)CN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O
InChIKey: IYXYXQDRVMICOH-GSLIJJQTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 574.75, ALogP 3.46, HBA 5, HBD 2, PSA 98.82, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)n1
InChIKey: DYMJWJDJSBQQRF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 106.84 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.48, ALogP 5.64, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CN(C)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: IJOSYADMFNZQEX-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.47, ALogP 2.91, HBA 3, HBD 3, PSA 77.23, QED 0.57
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZYYOWOHGTDWIPC-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1155.37
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NO)ccc1OC
InChIKey: QKPYTKNEFFAFOV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.43, ALogP 4.33, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(Cc4ccccc4)cc3)cc21
InChIKey: UUKUJUWSPSBELY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.27
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIKey: WFMRGBKBWNOUHS-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.46, ALogP 1.63, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)[C@@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-SZNDQCEHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIKey: XUCNQRWIELTSLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 2.23, HBA 7, HBD 1, PSA 83.48, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: UDBIJPQSZFDBEE-YBIRDAGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1343.55
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12
InChIKey: RVYWJVIYWKCDEE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 <= 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 455.5, ALogP 5.45, HBA 8, HBD 0, PSA 95.97, QED 0.24
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)c12
InChIKey: JGISZYJIPFCGCZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 15.46 nM (pChEMBL 7.809999942779541)
Descriptors: MW 395.44, ALogP 4.9, HBA 3, HBD 4, PSA 78.76, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCC(F)(F)F)cs2)cc1
InChIKey: YJMHFNASAXNXNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.52, ALogP 4.73, HBA 6, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: FFQGBOBZPKTTTD-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1167.38
Compound (SMILES): CCCc1nc(CN2CC[C@H](c3ccccc3)C2)cs1
InChIKey: YIQRLQSFKQBQNL-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 5044 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.44, ALogP 4.09, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Nc1nc(NCc2ccccn2)nc2sc(-c3ccco3)nc12
InChIKey: WEHYNQFWCGHDQS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])c(Cl)cc2oc1=O
InChIKey: USZYPTIAKJKXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 561.2 nM (pChEMBL 6.25)
Descriptors: MW 267.62, ALogP 2.56, HBA 5, HBD 0, PSA 90.42, QED 0.36
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(F)ccc43)nc2N1c1ccn(C)n1
InChIKey: PBCQZHURJOYTKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.44, ALogP 3.19, HBA 7, HBD 0, PSA 72.08, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: XYXXAWXVRBTRBD-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 367.45, ALogP 2.42, HBA 5, HBD 2, PSA 74.16, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-RBGJJZJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C)n1C
InChIKey: YYIDVDRESUYFKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.6, ALogP 4.71, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(Cl)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: IFEAOQLGRZDCAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 619.16, ALogP 4.11, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(Cl)c1)c2Br
InChIKey: DXJVGIAJQSXAAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 407.64, ALogP 3.85, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CC(C)Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: TUTVKAOMRMMGTD-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.51, ALogP 3.95, HBA 6, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4(C)COC4)cc3)C[C@@]21C
InChIKey: WQNUAPOSCOLKRZ-WMQBTLKUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 498.71, ALogP 6.65, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: PVOUPAMSPXMBHC-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.54, ALogP 2.94, HBA 5, HBD 3, PSA 117.09, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cn1
InChIKey: PAKQTWXBGSSCPQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 24.92 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.51, ALogP 5.81, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccccc3)CC2)nc1
InChIKey: VCNSLPOQKMCPOO-HCGLCNNCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 425.54, ALogP 5.09, HBA 4, HBD 2, PSA 81.05, QED 0.58
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RJBNFBRANJUKBQ-URJOCYJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 3, PSA 94.92, QED 0.7
Compound (SMILES): CN1CCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-WWNPGLIZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-NRFANRHFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1OC
InChIKey: QTUJYPVWVKRRMB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.22, ALogP 2.9, HBA 6, HBD 2, PSA 102.02, QED 0.68
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(C)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: STZZWMJHBWEHHQ-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CN(C(=O)c3cc(C(C)C)c(O)cc3O)C4)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEFREQREOBNQCO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 883.47, ALogP 7.25, HBA 13, HBD 5, PSA 189.56, QED 0.08
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cccs3)nc12
InChIKey: USNKOSVFZIVLHG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.48, ALogP 4.07, HBA 8, HBD 2, PSA 76.72, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccs1
InChIKey: SRAWFZIQRKSPBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.2, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-ZDUSSCGKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: DQFBCPJYUUEXAD-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.57, ALogP 5.39, HBA 7, HBD 3, PSA 108.69, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c2c1c(=O)oc1ccccc12
InChIKey: YYHWWPGUGBLOMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 3.14, HBA 5, HBD 1, PSA 85.33, QED 0.57
Compound (SMILES): Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1
InChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.33, ALogP 2.3, HBA 5, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)[C@@H](C)O)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: GMFGIAAVYFVKEH-ABAIWWIYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 481.99, ALogP 2.61, HBA 8, HBD 4, PSA 147.3, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: FFBVONWPZBISIM-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.58, ALogP 4.11, HBA 6, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: VEKYOUZLIUEJTC-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.39, ALogP 0.31, HBA 6, HBD 2, PSA 106.98, QED 0.6
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c(C)c4cc23)cc1
InChIKey: HNDIGTHNGRPZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 7069 nM (pChEMBL 5.150000095367432)
Descriptors: MW 502.55, ALogP 4.65, HBA 6, HBD 2, PSA 132.61, QED 0.34
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCCCCCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: KAERXSYXPLNYFJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.55, ALogP 2.76, HBA 10, HBD 3, PSA 146.06, QED 0.18
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: CNAQOPITLAIDTC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.38, ALogP 3.24, HBA 4, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C1CCCC1
InChIKey: ZBJWJVGFIIULBV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 80.72 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.53, ALogP 2.37, HBA 7, HBD 2, PSA 121.52, QED 0.75
Compound (SMILES): CCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: WURRUHUPKKCLJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 612.77, ALogP 3.87, HBA 9, HBD 0, PSA 91.34, QED 0.34
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-FVTOZACASA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-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 PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccco3)cc21
InChIKey: WBLNVSHMXXYLCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.14
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2CCC(CN3CCN(C)CC3)C2=O)cc1)c1ccccc1
InChIKey: VPZDWQHUUTZTSQ-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 565.67, ALogP 4.01, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: YEOFKDOQMIILQR-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 PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.95, ALogP 4.32, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): O=C(OCc1ccccc1)N1CCCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: WYTSVWPGCXSZBN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.6, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: HGSLLSJZVGUOGE-UWTIGNOOSA-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 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM 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 μM 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]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL 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 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: SXUDIVLMMIOTEP-IBGZPJMESA-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 PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 100.4 nM (pChEMBL 7)
Descriptors: MW 536.12, ALogP 5.19, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NCc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MRXGSXIGPZYETN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.94, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VYYHLEUDNOUVDY-COQAPAFSSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1215.43