lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: LVYRPIRSEMMFEE-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1705.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: AGSIVKJWYGTAIM-ZSTIXMGISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1749.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1180.34
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
InChIKey: ZYZUOYYVHYGMDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR/VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.11, ALogP 6.14, HBA 7, HBD 1, PSA 67.84, QED 0.3
Compound (SMILES): CCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: OQEKMFRBPRHRCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 207.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.3
Compound (SMILES): Clc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1Cl
InChIKey: QIRSZXZBFHGCPZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.61, ALogP 4.41, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIKey: CWJZFECAZYWCIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic acetylcholine M5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: KQWMSOMOYSGKJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Fluorescence Anisotropy Binding Assay: PARP5a: Recombinant PARP5a binding domain was diluted to 160 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 6 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-QRQLOZEOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in CHK1 phosphorylation incubated for 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by manual patch clamp assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIKey: NZLNNIUTJOYBMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in pooled human liver microsomes using midazolam or testosterone as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.13
Compound (SMILES): CCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: WPXMCQSKYJYGHB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 298.42, ALogP 0.99, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: CUJZFENGTCXFNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 100.12, QED 0.34
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccn1
InChIKey: VNTLEGVQLWKYEU-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.55, ALogP 4.93, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: GAVRQMDMBSIEDN-IYBDPMFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS cells by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QSJAUBPARAVPRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 481.54, ALogP 3.84, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNLUEMMOFCPORO-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4'-hydroxy diclofenac level using diclofenac as substrate incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 3, PSA 95.69, QED 0.26
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIKey: LSKAICRTMVFZOZ-FMDFGENTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.53, ALogP 5.13, HBA 6, HBD 2, PSA 92.04, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: CLYMONPGUOMIQL-PLQXJYEYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Binding affinity to wild-type human full length MARK3 (M1 to L729 residues) expressed in bacterial expression system by measuring active site-directed competition binding based Kinomescan method
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CEAPZJWXJWNRMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 100 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 25280 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.56, ALogP 2.01, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)ccc1F
InChIKey: ZTFJRDNQDIZMAV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: CRZIGHVWJFDSFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.32, ALogP 2.05, HBA 5, HBD 2, PSA 91.22, QED 0.84
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MCPADUVGRBRSEA-DPGNPUJRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@@H](F)C3)cn2)c1
InChIKey: CPBXJSPVZIPJMX-IRXDYDNUSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)C[Se]c2ccccc2)cc1
InChIKey: BMFFFZXPNNWEAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.29
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WLJALOYLOJDZQW-BVSLBCMMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: QRIQYJXARQJMMJ-BQAIUKQQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at Galphaq16-fused human AGTR1 expressed in CHO cells assessed as stimulation of Ca2+ mobilization incubated for 1 hr by Calcium 5-dye based fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.73, ALogP 4.72, HBA 7, HBD 2, PSA 97.72, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIKey: QEUHUJQIFXSYGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 240.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.46, ALogP 1.68, HBA 5, HBD 1, PSA 113.92, QED 0.7
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C#N)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: LOJVVUQLHLHRMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: BVGJNPJMZYLNBE-RNCAPKPVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 552.72, ALogP 6.11, HBA 7, HBD 2, PSA 96.17, QED 0.3
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccc(F)c1
InChIKey: FFKSIHLRCNTALR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCC5)n4c3c2)c1
InChIKey: LQCFRUUPBAMHIY-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 PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.4, ALogP 5.23, HBA 5, HBD 0, PSA 55.97, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: UEZJRCWWSLRIID-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of urobilin by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.72, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): Cc1ccnc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: GBZOMWZVTZAYLZ-OLZOCXBDSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PDGFRalpha Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. PDGFRα kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.PDGFRα kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human PDGFRα (40 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (0.5 μg/μl) and 5 μL of ATP (125 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 50 μM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 1 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.27, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIKey: QTXRBYGCEKYZNF-ADKRDUOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 716, ALogP 10.82, HBA 3, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(I)ccc2OC1C(F)(F)F
InChIKey: OPOOLSURVZPHRO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 371.05, ALogP 3.23, HBA 3, HBD 0, PSA 52.37, QED 0.43
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13
InChIKey: XEVSZKHCEQKQQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using Luciferin-H as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.54, ALogP 4.08, HBA 8, HBD 2, PSA 136.06, QED 0.31
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: NMDVARAMHFVDHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.44, ALogP 0.75, HBA 7, HBD 4, PSA 168.78, QED 0.46
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N(C)C)nccn23)n1
InChIKey: PLILNLDCVRFBMR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 3.78, HBA 7, HBD 0, PSA 59.21, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human hepatocytes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cc1c2nc(C(=O)O)cc(Cl)c2cc2c(Cl)cc(C(=O)O)nc12
InChIKey: LLXHLQZJSVCSRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 351.15, ALogP 3.79, HBA 4, HBD 2, PSA 100.38, QED 0.68
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BLWGMVWWARNRMV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.56, ALogP 3.37, HBA 4, HBD 4, PSA 118.42, QED 0.26
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: NDXDTKKYWMJWOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in beta-arrestin recruitment incubated for 22 hrs by bright-Glo reagent based Tango assay
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2sncc2c1
InChIKey: CSSDJSDSVXAGMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 278.77, ALogP 3.3, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(Br)cc1
InChIKey: SJEJWKDCZAYCBI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.38, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): C=CCOCC(O)C[Se]CC(O)CSc1ccc(S(N)(=O)=O)cc1
InChIKey: RHZDWPRIFIBLMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 241.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.45
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
InChIKey: MQQOMKBMLHBDFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: NHNGIHXOKMSFOD-QNXSJEMLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 778.95, ALogP 4.75, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cn1
InChIKey: OLUUKHAHFFWDFW-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 PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.53, ALogP 3.56, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ORHNRASLJVKVAU-WBVZDLBWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 831.08, ALogP 1.52, HBA 11, HBD 8, PSA 234.35, QED 0.05
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: QOYSJYDAYLKBNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin O-deethylation by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.42, ALogP 3.9, HBA 4, HBD 3, PSA 110.25, QED 0.57
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1
InChIKey: SZOQFKJMAIDYBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells
Measurement: Ki = 4754 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.59, ALogP 3.36, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)cc1Br
InChIKey: QHKXMFBRQDFRSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of tracer K5 binding to NanoLuc-fused MERTK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.38, ALogP 5.24, HBA 7, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: NFUHNQRIIVETGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 408.39, ALogP 0.43, HBA 7, HBD 1, PSA 157.06, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)CSc2cccc(Br)c2)cc1
InChIKey: AZWQLCSAZOZBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 134.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 434.4, ALogP 3.34, HBA 5, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: BMXJAODDXNZAPY-WDYNHAJCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 587.76, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.38
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1
InChIKey: WECKJJDCDPVTTO-XLEXHMCLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 459.91, ALogP 2.43, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: VLPJQDHSMMSRFM-OQKWZONESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by multimode plate reader assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 543.75, ALogP 6.88, HBA 6, HBD 1, PSA 56.25, QED 0.12
Compound (SMILES): COc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O
InChIKey: YYNYULNQESTNGR-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand compounds at sigma-1 and sigma-2 receptors was also determined by displacement of different known labeled sigma-2 or sigma-1 ligands. Filtration assays were conducted according the previously published procedure (Xu, et al., 2005). Test compounds were dissolved in N,N-Dimethylformamide (DMF), dimethyl sulfoxide (DMSO) or ethanol and then diluted in 50 mM Tris-HCl pH 7.4 buffer containing 150 mM NaCl and 100 mM EDTA. Membrane homogenates were made from guinea pig brain for sigma-1 binding assay and rat liver for sigma-2 binding assay. Membrane homogenates were diluted with 50 mM Tris-HCl buffer, pH 8.0 and incubated at 25° C. in a total volume of 150 uL in 96 well plates with the radioligand and test compounds with concentrations ranging from 0.1 nM to 10 uM. After incubation was completed, the reactions were terminated by the addition of 150 uL of ice-cold wash buffer (10 mM Tris HCl, 150 mM NaCl, pH 7.4) using a 96 channel transfer pipette (Fisher Scientific, Pittsburgh, Pa.) and the samples harvested and filtered rapidly through 96 well fiber glass filter plate (Millipore, Billerica, Mass.) that had been presoaked with 100 uL of 50 mM Tris-HCl buffer. Each filter was washed four times with 200 uL of ice-cold wash buffer (10 mM Tris-HCl, 150 mM NaCl, pH 7.4). A Wallac 1450 MicroBeta liquid scintillation counter (Perkin Elmer, Boston, Mass.) was used to quantitate the bound radioactivity. The sigma-1 receptor binding assays were conducted using guinea pig brain membrane homogenates (300 ug protein) and 5 nM [3H](+)-pentazocine (34.9 Ci/mmol, Perkin Elmer, Boston, Mass.), incubation time was 90 min at room temperature. Nonspecific binding was determined from samples that contained 10 μM of cold haloperidol. The sigma-2 receptor binding assays were conducted using rat liver membrane homogenates (300 ug protein) and 2 nM sigma-2 highly selective radioligand [3H]RHM-1 only (no other blockers) (America Radiolabeled Chemicals Inc. St. Louis, Mo.), 10 nM [3H]DTG (58.1 Ci/mmol, Perkin Elmer, Boston, Mass.) or 10 nM [3H]Haloperidol (America Radiolabeled Chemicals Inc., St. Louis, Mo.) in the presence of 1 uM (+)-pentazocine to block sigma-1 sites, incubation times were 6 minutes for [3H]RHM-1, 120 min for [3H]DTG and [3H]haloperidol at room temperature. Nonspecific binding was determined from samples that contained 10 uM of cold haloperidol.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 315.39, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)cc2)CC1
InChIKey: KXWJHAJGDMNFNU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: DQZFFYCUWOXXBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ATMSTELHXVEGAU-HGUOCSJCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Antagonist activity at mouse GCGR expressed in CHO-K1 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2973.28
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC1CCCCC1
InChIKey: HINPSJCWPJZPIN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.48, ALogP 1.91, HBA 4, HBD 4, PSA 118.42, QED 0.37
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NC1CCc2nc(N)sc2C1
InChIKey: FZTHGRYFMPGYHV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 338.48, ALogP 1.78, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3C4CCC3CN(c3ncc(C(=O)NO)cn3)C4)c2cc1OC
InChIKey: LKTCVHZKOSVIIY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 544.61, ALogP 4.3, HBA 10, HBD 3, PSA 134.87, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCC/C=C/c1cccc-2c1
InChIKey: COLQOIDCTMUDMA-VRPUFIDTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 573.78, ALogP 5.82, HBA 5, HBD 3, PSA 107.19, QED 0.29
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
InChIKey: ZYZUOYYVHYGMDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human FLT1/VEGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.11, ALogP 6.14, HBA 7, HBD 1, PSA 67.84, QED 0.3
Compound (SMILES): Clc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1Cl
InChIKey: QIRSZXZBFHGCPZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 50 uM of obeticholic acid by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.61, ALogP 4.41, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: KQWMSOMOYSGKJA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Fluorescence Anisotropy Binding Assay: PARP6: Recombinant full length GST tagged PARP6 protein was diluted to 160 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 6 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-QRQLOZEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR (unknown origin)
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: WPXMCQSKYJYGHB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.42, ALogP 0.99, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: GAVRQMDMBSIEDN-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIKey: LSKAICRTMVFZOZ-FMDFGENTSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.53, ALogP 5.13, HBA 6, HBD 2, PSA 92.04, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: CLYMONPGUOMIQL-PLQXJYEYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Binding affinity to human partial length PIK3C2G (M1 to I1446 residues) expressed in mammalian expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41