lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/Oc1cc(C=O)ccc1O
InChIKey: FOWKSDDWCJSRKZ-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus (A/Guangdong/05/2009(H1N1)) neuraminidase using 4-MUNANA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.19, ALogP 2.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccccc1N3
InChIKey: BWRNJLCKNKEQNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.43, ALogP 3.19, HBA 8, HBD 1, PSA 83.96, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)C
InChIKey: QTHGVXWBMQNWSU-CXZWWHDOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP-3 (Tyr18 to Cys477 residues ) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 769.24, ALogP 1.52, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)C)CC3)c2)c(OC)c1
InChIKey: HFNBDSZCUXAFFG-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 650.8, ALogP 3.24, HBA 7, HBD 5, PSA 175.94, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XWZJJCICBZFART-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nccs3)cnc21
InChIKey: JCFWZNDGAJNQKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 380.43, ALogP 2.55, HBA 8, HBD 3, PSA 132.94, QED 0.5
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: KJLQZKUKATZVAQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 429.56, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C(/C=C/c1csc(Br)n1)NO
InChIKey: NJCGMBWXZHLNNO-OWOJBTEDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his6/FLAG-tagged human recombinant HDAC3 (1 to 2383 residues) expressed in Sf9 insect cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 249.09, ALogP 1.42, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCCCC)cc1O
InChIKey: NXDNFWWIQWANPZ-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 218.97 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.65
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccccc1O
InChIKey: BIDCKWXDZHBBDY-XBJMDHIQSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 531.61, ALogP 0.99, HBA 9, HBD 6, PSA 180.44, QED 0.19
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(Cl)c4)nn3)cc2)C1
InChIKey: DMHICRYGYVMDJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 3.98, HBA 7, HBD 0, PSA 69.48, QED 0.52
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
InChIKey: JDUUUKXVZOZLSS-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 incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 443.51, ALogP 5.62, HBA 6, HBD 1, PSA 96.07, QED 0.38
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nnc(-c3ccccc3Cl)s2)c1)NO
InChIKey: MTPYRVFUVRMYHV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.94, ALogP 5.36, HBA 6, HBD 2, PSA 84.34, QED 0.26
Compound (SMILES): CC(CNC(=O)/N=C(\N)NCCCc1nnc(N)s1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOHHJMBZWYLOK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 367.52, ALogP 1.88, HBA 5, HBD 4, PSA 131.31, QED 0.33
Compound (SMILES): COCC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KCDXXXPORYWJAK-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (1 mM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 1 mM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 1.29, HBA 9, HBD 2, PSA 115.4, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CN)cc3)c2)CC1
InChIKey: NRDYOFCOCNOBNA-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 633.82, ALogP 3.07, HBA 6, HBD 6, PSA 183.5, QED 0.15
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: ARAGAGXUWLVCPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 591.73, ALogP 5.32, HBA 9, HBD 0, PSA 132.29, QED 0.34
Compound (SMILES): NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12
InChIKey: TXZRYLZHQIMGPZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli incubated for 15 mins and measured by ELISA
Measurement: IC50 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.34, ALogP 2.26, HBA 7, HBD 2, PSA 84.89, QED 0.37
Compound (SMILES): Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: LTZBIXNEMCGPQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)nn2)cc1
InChIKey: IEQRLIKEMUPGKV-UHFFFAOYSA-N
Target: Nucleoside diphosphate kinase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00746
Assay: Binding affinity to NME4 in human MCF7 cell lysate by pull down assay based LC-MS/MS analysis
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 396.36, ALogP 1.54, HBA 7, HBD 4, PSA 154.64, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2ccccc2c1=O
InChIKey: LFGZKCYBINPOTA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 148000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 176.17, ALogP 0.23, HBA 3, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: PWWAHLKXBBYGEW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520, ALogP 3.89, HBA 8, HBD 5, PSA 139.96, QED 0.24
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
InChIKey: HVCMETJEVAIXSI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2cccc(Cl)c21
InChIKey: LRNRPLFSBRYMGJ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged human PBRM1 BD5 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 311.14, ALogP 3.99, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1
InChIKey: UTJCZTUJQZPFNJ-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand binding competition assay
Measurement: IC50 = 2424 nM (pChEMBL 5.619999885559082)
Descriptors: MW 466.45, ALogP 1.97, HBA 7, HBD 3, PSA 148.69, QED 0.62
Compound (SMILES): O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: KNTDZVKHLMLJBV-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 595.66, ALogP 5.96, HBA 5, HBD 2, PSA 79.26, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: LXFBRCJVMLSGFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.51, ALogP 4.54, HBA 4, HBD 2, PSA 102.15, QED 0.41
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1cccc(-c2sc(N)nc2C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SAHFQHAGSURLMS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: FOLBUOCDMKFOGO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 509.59, ALogP 2, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(F)c(F)c2)CC1
InChIKey: NXHYXFTYHKKMBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 408.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
InChIKey: VXUPTLRCBSMECG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 4358 nM (pChEMBL 5.360000133514404)
Descriptors: MW 241.28, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12
InChIKey: UCJMBWXOKLINTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of C-terminal His6-tagged BRD3 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 12.81 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.68, ALogP 8.01, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: WHSMMBZAXHBZQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.54, ALogP 3.26, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccccc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: WQTVQOIRXFVOPO-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: RQDDWMKILMSXBN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 972.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 413.5, ALogP 3.19, HBA 8, HBD 1, PSA 89.47, QED 0.66
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YTWCQIKBJJULGY-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: UTUQZVZEFFVLGM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 499.55, ALogP 3.68, HBA 9, HBD 3, PSA 136.08, QED 0.21
Compound (SMILES): CN(C)[C@H]1C[C@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]1C2
InChIKey: XVVMBWSNIMBCCY-UHOFOFEASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 341.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COCCN1CC[C@H](n2c(=O)n(C)c3cnc(Nc4cc5cccnc5cc4C)nc32)C1
InChIKey: PYGQNXHUOOXVEM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.52, ALogP 2.62, HBA 9, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2onc3ccc(C(=O)O)cc23)c1
InChIKey: QBHYQWOHSDLSMR-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 267.28, ALogP 3.81, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: WTPMKFXZAUAECV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 590.05, ALogP 6.28, HBA 5, HBD 3, PSA 95.59, QED 0.3
Compound (SMILES): Cl.NC/C(=C/F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-GLPDOFEKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCCC4)CC3)nc12
InChIKey: TUKXXYVPWUSZAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.59, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 24454 nM (pChEMBL 4.610000133514404)
Descriptors: MW 311.19
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJWNOQILXJWPSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): CC(C)c1c(-c2ccncc2CO)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: MFXBSSFPPJPYPW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.48, ALogP 4.31, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: VNAUIRAHNMVVSZ-RUZDIDTESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.54, ALogP 3.63, HBA 5, HBD 1, PSA 65.9, QED 0.54
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JTFVVDMVICDHIG-KNBMTAEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.6, ALogP 3.41, HBA 7, HBD 3, PSA 142.92, QED 0.46
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C(C)C)C(C)C)CC3)nc12
InChIKey: RKANPVDHWNNOIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.65, ALogP 3.67, HBA 6, HBD 1, PSA 51.71, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1nc(C)c(C)c(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: VXASVEDHEJYYKS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 375.56, ALogP 6.05, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: BGMTVROBCGUEED-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.45, ALogP 2.67, HBA 9, HBD 3, PSA 134.09, QED 0.43
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ACHUFQQVWLUZBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 516.42, ALogP 4.47, HBA 6, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
InChIKey: FPSMXPGSVWPWCG-AQNXPRMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.66, ALogP 4.19, HBA 6, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cc(-c4ccsc4)ccn3)ncc2Cl)c1
InChIKey: KYQPZTULIQBFIM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 154.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1c(Cl)cccc1N3
InChIKey: GMZZIPZXUDZPAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 3991.3 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4cc(Cl)cc(Cl)c4)nc4ccc(OC)cc34)ccc21
InChIKey: AJEFISVRCYRSMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 569.47, ALogP 6.09, HBA 6, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1OC
InChIKey: JLKHBMWSIKCZJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 292.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 586.78, ALogP 5.76, HBA 8, HBD 1, PSA 98.93, QED 0.19
Compound (SMILES): Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: HAXBJJXPLDXDIL-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at His tagged human RORgammat incubated for 1 hrs in presence of biotinylated co-activator peptide by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.02, ALogP 4.22, HBA 5, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): O=C(CCCCOc1cccc(-c2nnc(-c3ccccc3)s2)c1)NO
InChIKey: NAPITKZRBKREJG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.45, ALogP 3.93, HBA 6, HBD 2, PSA 84.34, QED 0.36
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OJCCILOGVJUOQQ-XOBRGWDASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 2.54, HBA 7, HBD 3, PSA 125.85, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OLSDZVJYZZHMGD-UDWIEESQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.47, ALogP 1.65, HBA 6, HBD 3, PSA 125.09, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1
InChIKey: XSEOLUNNBOQVET-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.63, HBA 4, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of rat muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): NCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: LEPCIRKHMJHAPC-HZCBDIJESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.7, ALogP 3.7, HBA 9, HBD 5, PSA 148.8, QED 0.24
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: WDJZMLRWCHLSGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 127.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.91, ALogP 5.32, HBA 5, HBD 1, PSA 54.18, QED 0.47
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: SREQODHFJAFKPS-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3CCc3ccccc32)cc1
InChIKey: PIFRDJSZUBDABK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.48, ALogP 4.38, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)C(=O)CN3)CC1)c1ccc(Cl)cc1
InChIKey: TXIKLFZDDZQLFG-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.99, ALogP 1.95, HBA 7, HBD 2, PSA 93.7, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCC(C)C2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKQRSYXCMBPAAM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.58, ALogP 4.35, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): O=C(NO)c1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: AXOOZPHQPAOTFP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent peptide Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2csc3ccccc23)cc1
InChIKey: SULZWNXTXGXYBT-UHFFFAOYSA-N
Target: Interferon-inducible protein AIM2 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VJ1
Assay: Inhibition of AIM2 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by poly(dA:dT) addition and measured after 4 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.19, ALogP 6.07, HBA 5, HBD 1, PSA 75.71, QED 0.19
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)c1ccc2c(c1)OCO2
InChIKey: DYJDDJVVVMHYEH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 335.77, ALogP 2.59, HBA 5, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HNOKTFCAKLWNGB-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.33, ALogP 6.41, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YQOPVQXIKMEFFV-SIXPOYHZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1135.43
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N)C1COc2ccccc2O1
InChIKey: RUMNOCQXRVXQHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.48, ALogP 1.29, HBA 8, HBD 2, PSA 132.33, QED 0.65
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)ccc21
InChIKey: VHPOSNFPLLINNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 539.44, ALogP 6.08, HBA 5, HBD 2, PSA 107.08, QED 0.28
Compound (SMILES): CCNC1=NC(c2ccc(F)cc2)NC(=O)N1
InChIKey: XWRLROSVVBGPPA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: β-secretase (BACE-1, Sigma-Aldrich) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (Methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl, M-2420, Bachem, Germany). The following procedure was employed: 5 μL of test compounds (or DMSO, if preparing a control well) were pre-incubated with 175 μL of enzyme (in 20 mM sodium acetate containing 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHAPS) 0.1% w/v) for 1 hour at rt. The substrate (3 μM, final concentration) was then added and left to react for 15 minutes at 37° C. The fluorescence signal was read at λem=405 nm (λexc=320 nm) using a Fluoroskan Ascent. The DMSO concentration in the final mixture maintained below 5% (v/v) guaranteed no significant loss of enzyme activity. The fluorescence intensities with and without inhibitor were compared and the percent inhibition due to the presence of test compounds was calculated. The background signal was measured in control wells containing all the reagents, except BACE-1 and subtracted. The % inhibition due to the presence of increasing test compound concentration was calculated by the following expression: 100−(IFi/IFo×100) where IFi and IFo are the fluorescence intensities obtained for BACE-1 in the presence and in the absence of inhibitor, respectively. Inhibition curves were obtained by plotting the % inhibition versus the logarithm of inhibitor concentration in the assay sample, when possible. The linear regression parameters were determined and the IC50 extrapolated (GraphPad Prism 4.0, GraphPad Software Inc.).
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 236.25, ALogP 1.1, HBA 3, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: BBHRJKOAIBIWDU-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 361.42, ALogP 3.82, HBA 5, HBD 2, PSA 86.47, QED 0.78
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URACJDWODSYSKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 370.51, ALogP 1.83, HBA 8, HBD 3, PSA 109.22, QED 0.57
Compound (SMILES): c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1
InChIKey: VFLXVDWCZHLLLM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(O)c1
InChIKey: WVKOKUHUNGCPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 53.84 nM (pChEMBL 7.269999980926514)
Descriptors: MW 292.5
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccncc3)cc2)c1
InChIKey: WEYZMTHVWCJUGC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.44, ALogP 3.45, HBA 4, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: RDMMQSMXXIBISI-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 307.23, ALogP 4.21, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(C)CC2)nc1
InChIKey: BDJOGKDUEGBNPC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 278.36, ALogP -0.13, HBA 6, HBD 2, PSA 73.39, QED 0.58