lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccc(F)cc2)C1
InChIKey: YNMWDDYRZYAOQP-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 2.04, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: WHQYAUJFJVHMCU-ZOTGSTGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 expressed in baculosomes using fluorogenic-DBOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 706.64, ALogP 4.97, HBA 13, HBD 0, PSA 117.59, QED 0.19
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1
InChIKey: HNNBMEFISCTKFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 2476.5 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): O=C(N[C@H]1CCOC1=O)c1ccc(-n2cc(CSc3ccccc3)nn2)cc1
InChIKey: HPHORILQWKDZGJ-SFHVURJKSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at LasR in Pseudomonas aeruginosa reporter strain
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.46, ALogP 2.6, HBA 7, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: MGWLOBUZYSQBTI-IGQBSVTCSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 727.59, ALogP 6.08, HBA 9, HBD 0, PSA 95.36, QED 0.19
Compound (SMILES): Cc1ccn2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: YWDUVEGHYLFTFM-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 273.38, ALogP 2.32, HBA 5, HBD 1, PSA 45.46, QED 0.93
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CNHKEJWFGGCVAP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.58, ALogP 3.09, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(CN5CCOCC5)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: OADPKEBCNTYBHU-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 584.72, ALogP 3.18, HBA 9, HBD 1, PSA 105.72, QED 0.34
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)[C@H]1c1ccccc1
InChIKey: ZGFBUKOYPQJPPA-BIYDSLDMSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 6.53, HBA 4, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): O=c1cc(Cc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O
InChIKey: IMXOPTLGVXGXSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.75, ALogP 2.69, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C)c2ccc(S(=O)(=O)NC(C)(C)C)cc12
InChIKey: MFPBSKDRZIUDPD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.4, ALogP 1.92, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1
InChIKey: XEBUJQRPSLQFLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.59, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.5
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: VFMVBGKNWIWEDT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 504.51, ALogP 6.3, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Cn1cc2ncn(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)c(=O)c2n1
InChIKey: HYAOKTNLZUXZES-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 395.46, ALogP 1.12, HBA 7, HBD 1, PSA 93.25, QED 0.7
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: BYGYVIRVTRVGTO-SAPNQHFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.42, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCCCN3[C@H](CN(C)C)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
InChIKey: VKRCTZCBMKVHCK-RTOKGZNSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.69, ALogP 5.12, HBA 4, HBD 1, PSA 48.05, QED 0.47
Compound (SMILES): C[N+](C)(CC#CCOc1ccon1)CCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: WJBHFLDKGTZYEJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 468.6, ALogP 2.68, HBA 5, HBD 0, PSA 72.64, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: XDLWLNWDXFLORU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.53, ALogP 3.28, HBA 5, HBD 5, PSA 114.45, QED 0.26
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: QTDHTTNBIMOVCI-BRNYJPRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.61, ALogP 3.83, HBA 5, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
InChIKey: BFYPDGJPZRDWSM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.45, ALogP 4.25, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(c2nccc3ccccc23)C1
InChIKey: IQEFQMPRXQIHJP-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.41, ALogP 2.75, HBA 5, HBD 0, PSA 68.73, QED 0.71
Compound (SMILES): CCCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O
InChIKey: RLFGOFRUCDKDJP-VQHVLOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.24, ALogP 4.84, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)s1
InChIKey: ZQTZPWOXOFUJEL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.54, ALogP 6.05, HBA 6, HBD 2, PSA 89.55, QED 0.46
Compound (SMILES): CC1(C)C2C(=O)N(CCCCN3CCN(c4cccc5sccc45)CC3)C(=O)C21
InChIKey: ODOYBDHNDVPBSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 411.57, ALogP 3.44, HBA 5, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIKey: URIRVYFWHKYUDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.47, ALogP 2.3, HBA 8, HBD 1, PSA 85.81, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C4=CCC(F)(F)CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: SOJQTDIBDMTZJT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH (unknown origin) assessed as reduction in lactate production by cell-based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 646.69, ALogP 6.37, HBA 7, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cn2cccc(O)c2n1
InChIKey: FJKDUYAGPPZNFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.61, ALogP 2.92, HBA 6, HBD 1, PSA 64.32, QED 0.59
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@+](C)[O-])CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: DECPCPPVVJLPSN-QYSRSOONSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.5, ALogP 2.61, HBA 6, HBD 1, PSA 89.99, QED 0.68
Compound (SMILES): O=C(NOC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: NRUWSCGKEDTRTH-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.57, ALogP 3.44, HBA 7, HBD 2, PSA 115.21, QED 0.25
Compound (SMILES): Clc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: MWBHFQQDMCLDJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.8, ALogP 3.02, HBA 6, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): COC(=O)N1CCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1
InChIKey: FVQLHNWEFLDTNB-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.57, ALogP 2.65, HBA 6, HBD 1, PSA 92.08, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZJLYTXFENSNXNE-KKPKCPPISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 596.05, ALogP 2.2, HBA 5, HBD 4, PSA 133.63, QED 0.32
Compound (SMILES): Cn1nc(C2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)c2nccnc21
InChIKey: OWMRVZHLJHPIIK-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.39, ALogP 0.88, HBA 8, HBD 0, PSA 99.44, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JZWCCKDQPGYWPH-KJORSWDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1337.6
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: MLJRZPLHOBYNMG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.37, ALogP 4.28, HBA 7, HBD 2, PSA 80.55, QED 0.66
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4ccc(Br)cc4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: VVBVABDTGIHRLF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 555.35, ALogP 5.89, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c1
InChIKey: NXOLRSKOGVZGJE-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 522.53, ALogP 4.27, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)CCCCC(=O)NO)c3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: YUMGCHOQKVJWCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.51, ALogP 3.85, HBA 7, HBD 5, PSA 145.34, QED 0.17
Compound (SMILES): c1cc2c3c(cccc3c1)CN(CCc1c[nH]c3ccccc13)C2
InChIKey: GRCGGPPCYZWUJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 312.42, ALogP 4.88, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: YAXKZYIBIZYKIR-ACRUOGEOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 558.72, ALogP 4.25, HBA 8, HBD 2, PSA 103.59, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NC3CC4CC4C3)nc(NC3CC4CC4C3)n2)n1
InChIKey: DLSICRMIGDILCI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 416.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.75
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CC(F)(F)O4)c12
InChIKey: GSUPTQSWBIANCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.35, ALogP 3.09, HBA 6, HBD 1, PSA 87.06, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WRDSMTOVBJAFPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1(Thr37/46) peptide as substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.42, ALogP 2.84, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2Cc3ccccc3C2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: NMQSYHHTIOJROL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 591.74, ALogP 5.84, HBA 7, HBD 1, PSA 97.02, QED 0.22
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4cccc(Cl)c4C3)cn2)c1
InChIKey: BXYJBQPBSKKOAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 368.82, ALogP 3.31, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: JSBYFDWOMCLRCL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.52, ALogP 3.04, HBA 7, HBD 0, PSA 53.96, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccn1
InChIKey: YKUGUWMZBHIDFR-LJQANCHMSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.45, ALogP 3.62, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: PWRVRDCBFYLYFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.42, ALogP 3.48, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1
InChIKey: HDZWHJYZJWLTAG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 595.74, ALogP 5.84, HBA 7, HBD 0, PSA 110.96, QED 0.21
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C
InChIKey: WZQCPPZQRDAMCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.14, ALogP 3.28, HBA 3, HBD 1, PSA 43.84, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCCCCC/C=C/C(=O)O
InChIKey: ATNNLHXCRAAGJS-QZQOTICOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method
Measurement: IC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 338.58, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.19
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4COC4)CC3)n2c1)S(C)(=O)=O
InChIKey: XSCPJVXYLPGKIN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 552.48, ALogP 2.99, HBA 7, HBD 0, PSA 87.46, QED 0.47
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QFQYASIKWDITLP-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.4, ALogP 2.99, HBA 4, HBD 0, PSA 61.17, QED 0.82
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1
InChIKey: KKHLYIRSRXKDMH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measured after 45 mins by HTRF method
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 460.37, ALogP 2.63, HBA 6, HBD 2, PSA 90.04, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2cc(Br)ccc2F)oc2ccc(O)cc12
InChIKey: MUCNQGMBOQAUOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.18, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)C(C)C)CC2)c1
InChIKey: JMNZTPHNXYJCLM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 4.98, HBA 5, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(Cl)c2)c1
InChIKey: BUWBKFLUJJAMOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)NC3CCN(C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: QYIIDPJDMBLLAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.02, ALogP 4.99, HBA 7, HBD 2, PSA 96.18, QED 0.38
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC(F)(F)C4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: AXOBKQXZCMGZHB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.4, ALogP 3.98, HBA 9, HBD 2, PSA 117.23, QED 0.51
Compound (SMILES): Cc1nc(Nc2nnc(-c3ccccc3)s2)c(C)c(C)c1O
InChIKey: MOFYXYRUDRIAIV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells pretreated for 1 hr followed by BCECF fluorescence-labeled human U937 cell/TNFalpha addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.4, ALogP 3.97, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)C(C)C(C)(C)C3)n1
InChIKey: PCMSASXVEFDJKB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.87, ALogP 5.11, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: XFIZVBIFOVFBPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 475.56, ALogP 5.03, HBA 5, HBD 0, PSA 66.65, QED 0.47
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)CN[C@@H]1CCc1ccccc1
InChIKey: MWCZFBYXOWRUMC-DGAVXFQQSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-galactopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 251.33, ALogP -0.08, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCOCC3)cn2)c1
InChIKey: KGVYZQBMOYMEEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 0.98, HBA 6, HBD 1, PSA 80.48, QED 0.89
Compound (SMILES): CC(C)c1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: KKXAYGUGRSLFHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 319.77, ALogP 5.07, HBA 4, HBD 2, PSA 64.08, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)c1sccc1-c1cccc(Cl)c1
InChIKey: DSIYRAHIZDXKRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.82, ALogP 5.31, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC1(C)CCOc2ccc(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cc21
InChIKey: SZCOLCZUMNMCCA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.56, ALogP 4.46, HBA 4, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): CC(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F
InChIKey: ZAFOQCLNYNBOQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.29, ALogP 2.88, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C)c1O
InChIKey: VQMADICQUYIKLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat 5-LOX expressed in Sf21 insect cells preincubated for 4 mins followed by AA substrate addition and measured after 4 mins by FOX assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.84, ALogP 5.53, HBA 4, HBD 2, PSA 45.15, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/2C)c(OC)c1
InChIKey: GSJHOKJUKNLENH-HSPDBSDPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1020.31
Compound (SMILES): Cc1nc(Nc2ncc(N3CCN(C)[C@H](C)C3)c(Nc3cc(C)n(C)n3)n2)cc(C2CC2)c1F
InChIKey: HKPQFVAUXAZCDY-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 465.58, ALogP 3.87, HBA 9, HBD 2, PSA 87.03, QED 0.57
Compound (SMILES): O=C(CCC(CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: PIGOQJKXERKEJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3c(Cl)cccc32)n1
InChIKey: RKKBKCKTYDSQJK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.96, ALogP 2.31, HBA 9, HBD 1, PSA 116.23, QED 0.63
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: IEVDMHNAVGMPHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.39, ALogP 4.59, HBA 6, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): CCCN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: PRYAUTNTZXJOAO-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.42, ALogP 2.45, HBA 5, HBD 0, PSA 68.73, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(C(=O)O)c2)c2ccccc12
InChIKey: UZJCCTZIRHHGAO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.83, ALogP 4, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: IEINEEDDPFHUAU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1118.43
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: RMLWGVUABSFINB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 1656.2 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.51, ALogP 2.7, HBA 5, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCCC(=O)O)cc1
InChIKey: VZJUMZQNXNOYJG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.51, ALogP 4.87, HBA 6, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ncns2)c(F)c1)N1CCC(c2noc(-c3ccccc3C(F)(F)F)n2)CC1
InChIKey: MKEMCLJJOPTIGA-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 582.56, ALogP 4.57, HBA 9, HBD 1, PSA 131.18, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: DVRSLUOCBYPMQA-FMIVXFBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 494.7, ALogP 6.56, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): Nc1nc2oc3ccc(C#CC4CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: YLINQFYDFPJXHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.3, ALogP 2.38, HBA 5, HBD 2, PSA 106.42, QED 0.53
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: AHHGHJCNXHJFIW-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 461.52, ALogP 6.19, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2cc(F)ccc12
InChIKey: RXBKGGVFTVIBRI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 823.87, ALogP 8.67, HBA 12, HBD 0, PSA 137.28, QED 0.07
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: GNWGDGSFMVVFQC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.56, ALogP 5.22, HBA 5, HBD 1, PSA 93.14, QED 0.37
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4N)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: SCLSGOPGWDPMIW-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.6, ALogP 2.93, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): COc1cc2oc(C(=O)OCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: CZMZUNUZUGWCRN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.52, ALogP 4.27, HBA 7, HBD 0, PSA 78.21, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCc3ccc(F)cc3)nc2cc1OCCCN1CCCC1
InChIKey: IYVSUNBKKTXLIW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.73, ALogP 5.32, HBA 8, HBD 1, PSA 65.99, QED 0.32
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: VOKVYPPCPBVECT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 455.56, ALogP 2.94, HBA 8, HBD 1, PSA 100.15, QED 0.56
Compound (SMILES): COc1cc2c(=O)n(CC3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: RSFALMGMTQBFJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation and measured after 15 mins by MSD assay
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 391.47, ALogP 4.63, HBA 5, HBD 1, PSA 69.14, QED 0.52
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KUMWYPJTLKYDII-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.4, ALogP 0.55, HBA 6, HBD 1, PSA 90.17, QED 0.88
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: QVBNCRVRKXPLDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 380.49, ALogP 3.06, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccccc2F)c(O)c1O
InChIKey: BLTDETRHZUTRCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 286.26, ALogP 3, HBA 4, HBD 4, PSA 89.37, QED 0.55