lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(C)(O)C3)c2[nH]1
InChIKey: PSWIJUOHBAWLCU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.33, ALogP 2.98, HBA 4, HBD 2, PSA 75.94, QED 0.88
Compound (SMILES): O=C1C/C(=N\Nc2nc(-c3ccccc3)cs2)c2ccccc21
InChIKey: FMTRVOUWSSNUPE-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of kynurenine production using L-tryptophan as substrate after 1 hr by fluorescence assay relative to control
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 319.39, ALogP 4.21, HBA 5, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(CCO)C(C)C
InChIKey: CDLNQUHBEVLBIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 4.11, HBA 4, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(C#N)cc4)cc3c21
InChIKey: WWUANJRPVQBNTL-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.43, ALogP 5.27, HBA 5, HBD 0, PSA 67.39, QED 0.42
Compound (SMILES): Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: PSVTZBLEFONQPD-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.46, ALogP 6.61, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)n[nH]1)c1ccc(Cl)cc1
InChIKey: DUAOPYOSTNISLM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.72, ALogP 2.77, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Inhibition of KCNQ1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](C)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: UTUIDOAJVKTSNZ-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.96, ALogP 7.13, HBA 4, HBD 3, PSA 73.83, QED 0.26
Compound (SMILES): C[N+]12CCCC1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): Cc1sc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: AATRVZNCPJUBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.39, ALogP -0.41, HBA 8, HBD 3, PSA 172.37, QED 0.68
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HKXVKUOGCLJVEZ-GIDUJCDVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCN1CCCC1
InChIKey: TZUVDPNIKKXCNG-ZRDIBKRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.46, ALogP 3.82, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KFDCYJJBHQQPCL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.56, ALogP 6.71, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): CC(O)(c1cncc(-n2ncc3cc(F)ccc32)c1)C(F)(F)F
InChIKey: AFXQEVIJSSUTLL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 325.26, ALogP 3.33, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: LDKMYXVTHNNGBM-PPYJAVFUSA-N
Target: Opioid receptor homologue (SINGLE PROTEIN), Danio rerio
UniProt: A3QJX7
Assay: Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 634.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 953.03, ALogP -5.56, HBA 19, HBD 13, PSA 375.48, QED 0.06
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: ULYXSNVEHKBRQG-AABGKKOBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.54, ALogP 3.79, HBA 4, HBD 2, PSA 64.71, QED 0.53
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: RQNCNKMRDVOARP-HECZBFAXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.58, ALogP 4.17, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: MKXADBVXOLKOMO-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 758.95, ALogP 1.63, HBA 8, HBD 7, PSA 210.05, QED 0.09
Compound (SMILES): CC(C)Oc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: HZUSGIIHZHENAB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 535.66, ALogP 5.63, HBA 6, HBD 1, PSA 74.6, QED 0.5
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: HLKIWJNLTMGQET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 412.47, ALogP 5.35, HBA 3, HBD 3, PSA 77.59, QED 0.35
Compound (SMILES): O=C(CCC#Cc1ccccc1O)NC1=C(C(=O)O)CCCC1
InChIKey: VQCCMDSEWPNDQX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.35, ALogP 2.55, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: OYJHLBDEBCETOE-JLHYYAGUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 464.62, ALogP 4.18, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: LVGONHNCUNBLGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.52, ALogP 5.02, HBA 5, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N[C@H]1C[C@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IUEWXNHSKRWHDY-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 > 9297 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 323.42, ALogP 1.25, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: PZBARTUEWCQNSN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 256.31, ALogP 2.73, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)cc34)c2c1
InChIKey: BEBUKYWOUXBVEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CNC1CCN(C(=O)CN(c2ccc(C#N)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: GICVNMFFKQCJLA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.54, ALogP 2.27, HBA 5, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: CXIAQODEXQORTN-NRFANRHFSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 572.74, ALogP 3.91, HBA 11, HBD 2, PSA 124.81, QED 0.29
Compound (SMILES): O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)ccc12)C1CC1
InChIKey: YGORVQBWFLTOJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.24, ALogP 5.56, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: LYSUCVDWBYXOKH-HFTQHKIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.5, ALogP 3.38, HBA 7, HBD 1, PSA 93.17, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(O)cc3)c3cccnc3n2)c1
InChIKey: BUDGFSHXCGLJRQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.37, ALogP 4.15, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: GLYTYXODQBRXTD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 653.73, ALogP 5.51, HBA 9, HBD 2, PSA 119.75, QED 0.14
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: YUSNFTGATCSSBA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.47, ALogP 3.45, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): COc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: GMYSFJMNCGXIPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.48, ALogP 1.95, HBA 4, HBD 2, PSA 70, QED 0.85
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(F)cc3F)c2s1)NO
InChIKey: OYSCDGIQONZRML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 91.99 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.48, ALogP 4.5, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc([N+](=O)[O-])ccc1O)C(=O)O
InChIKey: GBFQHFLUHMIZDO-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): CC(C)c1nc(N)n2c1C(Cc1cccc3c1OCO3)CCC2
InChIKey: VDCLREYSLXKWQN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 313.4, ALogP 3.44, HBA 5, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: FVGILVJTMOEWMR-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain MW2)
UniProt: Q8NUQ6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.48, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3cc(-c4cc(F)ccc4F)ncc3C)c21
InChIKey: GKLQGFLTBRUPTD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.39, ALogP 4.01, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O
InChIKey: OHVGMQWGTYKZJL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.72, ALogP 1.64, HBA 5, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(O)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1.CS(=O)(=O)O
InChIKey: SYPFFEOUERMMPS-FSNVIXNCSA-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 cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 605.71, ALogP 3.13, HBA 8, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: YVIRRQDZMKKAFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 530.56, ALogP 3.1, HBA 8, HBD 2, PSA 146.52, QED 0.23
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5COCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: ZXFIPDSZKYQWDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 588.64, ALogP 4.56, HBA 11, HBD 1, PSA 109.26, QED 0.36
Compound (SMILES): O=C1C=CC(=O)C(OCc2ccccc2)=C1
InChIKey: CPALWLWBOQLOIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 214.22, ALogP 1.8, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): CCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ZSNYKFSFDFSTIU-CPWZVOFUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1020.25
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: JAYDVZRWHNRTIN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.46, ALogP 5.76, HBA 3, HBD 3, PSA 65.63, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZDDGEKCFSKEAJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CCCCN(CCC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: XZUWJVJVVBARGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.58, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C3)ccc2c1COC2=O
InChIKey: PNWDQZAYKCIQKW-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 424.5, ALogP 1.39, HBA 8, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: BDJBAMOTTYYCEK-RXFWQSSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1F.Cl
InChIKey: HBURBXRFRDQTNK-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.35, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12
InChIKey: TUNLMVOWHTWZFQ-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.32, ALogP 3.58, HBA 8, HBD 2, PSA 123.06, QED 0.46
Compound (SMILES): Nc1ncc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1
InChIKey: VMDMUBRVPZAFNE-LRYVRFSDSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.26, ALogP -0.21, HBA 7, HBD 5, PSA 159.76, QED 0.45
Compound (SMILES): COC(=O)[C@]12CC[C@@H](/C(C)=N/OC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GPVVHWRHADOYCG-QZVHHEKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 571.8, ALogP 7.11, HBA 7, HBD 0, PSA 91.26, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIKey: CLDNGVXOQQESLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 584.6, ALogP 5.62, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(C(=O)N(C)c1nccs1)CC(=O)N2
InChIKey: JJOXJTRSCSUYCV-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.44, ALogP 1.39, HBA 9, HBD 2, PSA 134.58, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cn[nH]c4)cc3n2)C[C@H](C)O1
InChIKey: YRPDWNZVIMJOIQ-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
InChIKey: FWCVZAQENIZVMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 5 to 15 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Oc1cccc(CNCc2cc3ccccc3[nH]2)c1
InChIKey: CMTKKGNJIPWMGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.32, ALogP 3.16, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): Cc1noc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)n1
InChIKey: CPSTWDSJYKRSHU-UNIVCBNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 515.42, ALogP 6.19, HBA 5, HBD 1, PSA 71.26, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC(=O)CN[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: OHFCDCNSMZTRNV-FSNAXOAFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3396.8
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(C#N)cc1
InChIKey: YAKFUGAXXSUDKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 453.52, ALogP 3.88, HBA 7, HBD 1, PSA 110.42, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
InChIKey: JDDQNPXLJRUERE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): C#CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: PSSHUTWSVJPBKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2nccc(NCc3ccccn3)n2)cc1
InChIKey: RKEWXPPGDJNFPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 302.34, ALogP 3.1, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)c1c(F)ccc(O)c1F
InChIKey: HUXTVRJMHUECGN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.32, ALogP 4.02, HBA 4, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Nc1sc(-c2cccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: KMONYHYNVWVKIZ-IYRWRCLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1
InChIKey: FDKDDPDXNMFTRY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.57, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WIUOEPBYUPXBFI-GCXHJFECSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 782.68, ALogP 1.03, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(C4=CCNCC4)cc23)c1CO
InChIKey: YBJUVZKBMMLNCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.58, ALogP 5.42, HBA 5, HBD 3, PSA 82.94, QED 0.3
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(F)c1)C2COc1ccc(OC(F)(F)F)cc1
InChIKey: DKTQLOZFVNIPIP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.49, ALogP 6.33, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIKey: QEACFIZDFCDWRW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 710.66, ALogP 8.89, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2c(OC)cccc21
InChIKey: HAAFMNUYMPERLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 2.28, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: WVFAPFDFOZWRQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.36, ALogP 2.4, HBA 7, HBD 1, PSA 88.31, QED 0.62
Compound (SMILES): CNc1nccc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)n1
InChIKey: OUNQRCDSRRWMKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 503.91, ALogP 5.42, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): c1ccc(CNc2c3c(nc4ccccc24)CCCC3)nc1
InChIKey: GAHQTUGIHSTVHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured at 1 min interval for 5 mins by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.38, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: FSUTULJLVZNXGA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: OIRIOGBZIHSZJL-ZXRKZBAXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 669.85, ALogP 3.87, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): O=c1c(/C=N/c2cccc(Cl)c2O)coc2ccc(Br)cc12
InChIKey: FFCCKSJSLGYMEF-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.61, ALogP 4.67, HBA 4, HBD 1, PSA 62.8, QED 0.66
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1
InChIKey: DRUKLGQQEASCBQ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in HEK293 cells assessed as increase in intracellular calcium flux after 2.5 hrs measured over 3 mins by calcium 4 dye-based FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.65, ALogP 6.39, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): Cn1cc(-c2cncc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: LRXZEVPYTMMFGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 636.76, ALogP 2.94, HBA 11, HBD 2, PSA 120.99, QED 0.32
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)c12
InChIKey: INFKEXSACBWFSL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 455.47, ALogP 3.9, HBA 6, HBD 4, PSA 131.36, QED 0.34
Compound (SMILES): c1ccc(CCCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: OEDKVALKSDLTND-NDEPHWFRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.59, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nccs1
InChIKey: MBBUHPYZYTUFFC-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: High-Throughput Screening Assay: Day 1Step 1. Add 50 μl anti-mDial (1:160 dilution in 0.1M NaHCO3 pH 9.6)/well. Incubate overnight at 4° C.Day 2Step 2. Use the plate washer to aspirate anti-mDial and wash plates 4× with PBS 100 μl per well per wash.Step 3. Add 180 μl 3% BSA in 1×PBS. Incubate for 1.5 hrs at room temperatureStep 4. Use the plate washer to aspirate the blocking solution and wash 5× with PBS 300 μl per well.Step 5. Add 50 μl of mDial containing lysate (85 μg) and incubate at RT for 3 hours.Step 6. Aspirate the lysate and wash the plate 5× (100 μl) on the plate washer.Step 7. Add 25 μl PBS to the wells.Step 8. Add 0.5 μL compound per well.Step 9. Add 24.5 μL GFP RAGE tail (125 nM) into each well for 2 hrs at room temperature.Step 10. Aspirate and wash 5× with PBS (100 μL) on the plate washer.Step 11. Add 100 ul PBS in each well.Step 12. Detection: Read on fluorescence plate reader excitation 435 nm and 485 nm emissionCompounds that blocked the binding of RAGE tail to mDial by 50% or more were subjected to 4 point dose response: 10 μM, 1 μM, 0.1 μM and 0.01 μM.Compounds that showed dose dependence were then subjected to secondary screen:Kd DeterminationsA number of representative amino and amido compounds of this invention were or can be tested for their inhibitory activity. The amino and amido compounds of the invention along with their available Kd values, as determined using conventional methods to those skilled in the art, are listed below in Table 1.
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 325.78, ALogP 3.02, HBA 5, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(Cl)c2c1
InChIKey: RWMDZUXSXDWAHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.36, ALogP 7.25, HBA 4, HBD 1, PSA 50.94, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: JYGWZAPQCKKXPI-PMERELPUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 561.64, ALogP 4.59, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: IWBXUEKYWMDNQJ-ULFGMLNVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.81, ALogP 3.17, HBA 3, HBD 1, PSA 64.33, QED 0.93
Compound (SMILES): CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: YJJYUKCKKSVTAG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.78, ALogP 2.17, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CN1C=CN(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: LOOFFEIQOHYSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.44, ALogP 2.76, HBA 6, HBD 1, PSA 69.88, QED 0.84
Compound (SMILES): COc1cccc(CC2CCCNC2)c1
InChIKey: GQKSLDMVANTJRX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 205.3, ALogP 2.24, HBA 2, HBD 1, PSA 21.26, QED 0.82