lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: MOOLYLUZJLJMQG-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.58, ALogP 7.2, HBA 2, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12
InChIKey: MIPSILMPJSYIFB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 483.6, ALogP 4.33, HBA 6, HBD 2, PSA 102.38, QED 0.4
Compound (SMILES): FC(F)c1cncc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: YIFYCTDCEXPZOP-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 419.33, ALogP 3.69, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N23)s1
InChIKey: PYRZRKTWNHDCON-QFBILLFUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.49, ALogP 4.09, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: MURWOQVPRQKMLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 349.43, ALogP 5.15, HBA 3, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCCc4ccccn4)SC3)cc2[nH]1
InChIKey: YIAGTHRFZUJFPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.42, ALogP 1.89, HBA 6, HBD 3, PSA 98.29, QED 0.67
Compound (SMILES): O=C(c1cnc[nH]1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: UIJBPPJEAFMEEB-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 497, ALogP 5, HBA 5, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIKey: SYNQDGJEQJWLTR-KPWCQOOUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): O=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIKey: RYRYLLQXWGDEKJ-QYZOEREBSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.41, ALogP 5.07, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CCn1c(=O)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc2n(CC)c1=O
InChIKey: FFGAYNUZONQQNO-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 362.41, ALogP 0.54, HBA 7, HBD 1, PSA 113.96, QED 0.83
Compound (SMILES): C[C@@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: CWJKFSBWIMFSAB-GFCCVEGCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.38, ALogP 4.13, HBA 5, HBD 2, PSA 94.67, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
InChIKey: ITHHILUIXWFXTL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.66, ALogP 5.33, HBA 6, HBD 1, PSA 91.25, QED 0.31
Compound (SMILES): Clc1cc(-n2ccnc2)ccc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: OXCABBFFPRAGFC-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.76, ALogP 3.37, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccc(F)n3)ccc1Oc1cnc(Cl)cc12
InChIKey: SUYBBWXWPDMGDN-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.78, ALogP 3.63, HBA 6, HBD 1, PSA 82.62, QED 0.65
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(O)c1
InChIKey: QSQHTZMUYGOEGK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 337.32, ALogP 2.17, HBA 7, HBD 2, PSA 105.4, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)O
InChIKey: NVPIJHRHNNQNDN-NKWVEPMBSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Noncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-AMP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.19, ALogP -1.08, HBA 12, HBD 4, PSA 226.28, QED 0.26
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: HWAIAGZSWHOLLK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.39, ALogP 4.95, HBA 6, HBD 0, PSA 65.45, QED 0.46
Compound (SMILES): CCOC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21
InChIKey: CXMSJFUMGNTMST-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 396.26, ALogP 4.33, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1)NO
InChIKey: GYOMLZAHUFABLT-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.65, ALogP 5.66, HBA 7, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: WVOVJRXUMHOXMZ-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 329.23, ALogP 4.45, HBA 4, HBD 2, PSA 64.08, QED 0.54
Compound (SMILES): O=C1CC(c2ccc(-c3ccccc3)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: UHYDECGWRNBBOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 466.56, ALogP 7.03, HBA 4, HBD 0, PSA 63.45, QED 0.23
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCCCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: INKOBAGODDEACF-QGOAFFKASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1184.23
Compound (SMILES): O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccccc1
InChIKey: OHOWMSISBAWFED-UHFFFAOYSA-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 317.39, ALogP 3.43, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1Cl
InChIKey: LZLABYNLEXSGOK-WBVHZDCISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 271.79, ALogP 4.29, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4coc(N5CCN(C)CC5)n4)c3)ccc12
InChIKey: ZPLPZGUFAIXPDS-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 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 486.53, ALogP 3.38, HBA 8, HBD 2, PSA 112.83, QED 0.43
Compound (SMILES): O=C(O)c1sccc1F
InChIKey: WPHRBUAOSDHRDS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.14, ALogP 1.59, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2ncccn2)cc1
InChIKey: MFYCBNZHFPHEAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): CC(CC(=O)O)CC(=O)n1c(CCCCCCc2ccccc2)cc2ccc(Cl)cc21
InChIKey: QHXUTOOIUDZHLW-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.98, ALogP 6.78, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): CN(C)CCN(CC1CCCN(Cc2csc(Nc3ccccn3)n2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: WIZWOAFIVJQICL-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 = 103.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528.73, ALogP 5.35, HBA 7, HBD 1, PSA 64.6, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccc(C(F)F)cc4)cnc4[nH]ccc34)cc2)CC1
InChIKey: QBMXUNLXQVIKBI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.49, ALogP 5.59, HBA 3, HBD 1, PSA 35.16, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: VURZKJCJGOOOFL-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 491.35, ALogP 5.32, HBA 7, HBD 2, PSA 88.51, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCCCCC1
InChIKey: OWTIHQUNWMBJJI-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.52, ALogP 3.47, HBA 6, HBD 1, PSA 75.94, QED 0.79
Compound (SMILES): Cn1cncc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: ULUOXKUOGNRDKP-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 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): C[C@H]1[C@@H](CC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: QOUZFYKKORKAID-MQLFSVAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 944.08, ALogP 6.51, HBA 15, HBD 3, PSA 226.02, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)cc3C)ncc2F)c1
InChIKey: BGKYZDJEYJHECI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 533.65, ALogP 4.94, HBA 8, HBD 3, PSA 94.65, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)c(OC)c1)CC2
InChIKey: LAXFIZLXJONRSH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.49, ALogP 4.64, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)c1
InChIKey: SBJMFTVKCYMCLF-QBBQCFRVSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.43, ALogP -1.67, HBA 8, HBD 7, PSA 194.52, QED 0.24
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIKey: HBQPGWRVPUSLBM-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 476, ALogP 2.71, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1
InChIKey: KZBNKEWYSUNYSG-GJPUVDBCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.44, ALogP 4.5, HBA 4, HBD 2, PSA 86.01, QED 0.49
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: JJLKMCMOKOTMJV-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 422.48, ALogP 3.24, HBA 6, HBD 3, PSA 103.01, QED 0.56
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)c1ccc(Cl)c2ccccc12
InChIKey: HHQJOVAVWJJMIF-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 341.82, ALogP 3.03, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2Cl)CC1)C(C)=O
InChIKey: DQWLINYOOKNKGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.3, ALogP 4.07, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(OC(F)F)cn2)ccn1
InChIKey: LVEVVRALVLYIQD-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.37, ALogP 4.25, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): CCCCCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: QZKUQPKSEOBXFM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.31, ALogP 2.77, HBA 6, HBD 1, PSA 59.29, QED 0.86
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3C#N)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: ITGGNHLGYPVAEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 415.43, ALogP 3.73, HBA 7, HBD 1, PSA 105.3, QED 0.51
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(N4CCOCC4)c3)ncc1CC2
InChIKey: QJHXKNJJNFXVCB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): CN(C)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: RCVZWNULMOFDKO-OBGWFSINSA-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 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CCc2ccccc2)s1
InChIKey: AWGXPALTEAYOKQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JWMKUJAOIPXYIG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.39, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: JKGSLJPCZAATGB-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 3.94, HBA 5, HBD 2, PSA 73.31, QED 0.76
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NCCCN1CCCCC1
InChIKey: IYYRFRHVGUOBGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc2[nH]ccc2c1
InChIKey: XGCYNSBXTJMXAI-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 = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 433.53, ALogP 4.1, HBA 4, HBD 2, PSA 78.33, QED 0.42
Compound (SMILES): Cc1ccc(COc2ccc(C(N)=O)cc2)cc1
InChIKey: MHZHQGAWHTYTDU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 241.29, ALogP 2.67, HBA 2, HBD 1, PSA 52.32, QED 0.89
Compound (SMILES): NC(=O)c1cccc(-c2ccc(C(=O)c3cc(O)c(F)c(F)c3F)s2)c1
InChIKey: ZJDYVGBUWQMAAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 377.34, ALogP 3.87, HBA 4, HBD 2, PSA 80.39, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)n(/C(=N/O)c2ccccc2F)cc1I
InChIKey: WQKBHBXECJJXDR-OQLLNIDSSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.1, ALogP 0.96, HBA 5, HBD 2, PSA 87.45, QED 0.26
Compound (SMILES): COCCN(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: UAQMAYRIIFVPOQ-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 = 3499 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.46, ALogP 2.34, HBA 5, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): CCCC[C@H](CO)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PMOZUYSPUZBANY-TWJOJJKGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 7513 nM (pChEMBL 5.119999885559082)
Descriptors: MW 520.72, ALogP 4.28, HBA 8, HBD 3, PSA 89.68, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3F)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: KSVLYGYZCVITGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 408.41, ALogP 4, HBA 6, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): O=C(Nc1nc(CO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: RLSFSSXSLQYHKJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 407.42, ALogP 4.52, HBA 5, HBD 3, PSA 74.25, QED 0.56
Compound (SMILES): CN(C)CCCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: TWVFUTCTCAJHIY-SAPNQHFASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine 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 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.42, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCCCC(O)CCCCCCC(=O)O
InChIKey: PPHSOXADSWJILD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)C4CCOC4)C3)ncnn12
InChIKey: VIIUYVRGTOACIA-NNBQYGFHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.55, ALogP 3.25, HBA 9, HBD 1, PSA 102.47, QED 0.41
Compound (SMILES): CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O
InChIKey: PNUVRHKDATUTDS-SHHOIMCASA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 397.56, ALogP 7.17, HBA 4, HBD 2, PSA 62.05, QED 0.16
Compound (SMILES): CN(C)CCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3[nH]ccc3c21
InChIKey: ZLNWOKYEWUNXGK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 4766 nM (pChEMBL 5.320000171661377)
Descriptors: MW 365.39, ALogP 2.89, HBA 6, HBD 1, PSA 97.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: QGDZSZYNVSORDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.46, ALogP 4.88, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C
InChIKey: AATVNHRFKKDHFE-UXBLZVDNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using human histone as substrate measured after 60 mins in presence of [3H]-acetyl-CoA by microbeta counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.35, ALogP 0.9, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)O
InChIKey: ZBXZZODSQINRIV-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 0.98, HBA 4, HBD 2, PSA 78.87, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3cn[nH]c3c2)C1
InChIKey: XEMFXFVWPTWGBK-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.85, ALogP 2.68, HBA 5, HBD 1, PSA 84.52, QED 0.72
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1cccc(-c2ccccc2)c1
InChIKey: KYPANLMQCCJUPH-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.89, ALogP 6.97, HBA 2, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: MLTPCDWECFSPOI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.45, ALogP 3.36, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): O=C(Cn1cc(-c2ccc(F)cc2)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: KGAGNLIBMJPZBH-NYMASUJMSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.4, ALogP -1.99, HBA 10, HBD 6, PSA 187.26, QED 0.26
Compound (SMILES): Clc1ccc2c(-n3cc(CCCCN4CCN(c5c6c(nc7cc(Cl)ccc57)CCCC6)CC4)nn3)ccnc2c1
InChIKey: QHELTRGQBFFAAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 586.57, ALogP 6.69, HBA 7, HBD 0, PSA 62.97, QED 0.2
Compound (SMILES): COCCC(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VFXTUCQMLFRPEW-PIJUOVFKSA-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 410.44, ALogP 4, HBA 7, HBD 2, PSA 84.85, QED 0.65
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: ZOWUAHKIWWZCPJ-CQSZACIVSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.56, ALogP 2.03, HBA 9, HBD 1, PSA 119.31, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: WTKSIKHVRDECAW-WGOQTCKBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 2061.1 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.54, ALogP 1.21, HBA 8, HBD 2, PSA 133.88, QED 0.41
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RJZGABPOSOZJRY-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 501.41, ALogP 5.8, HBA 7, HBD 2, PSA 88.51, QED 0.41
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)cn1
InChIKey: QQILDBGCGOBMFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: INGNEJANXYPUTF-VMRLHRELSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 4823.26
Compound (SMILES): COc1ccc2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JMXNDOXNACDXKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 899.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.38, ALogP 0.43, HBA 6, HBD 3, PSA 139.95, QED 0.67
Compound (SMILES): CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)COC2)CC1
InChIKey: UTPLVVVRULZSDS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.68, ALogP 4.33, HBA 5, HBD 2, PSA 46.77, QED 0.5
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)C1CC1
InChIKey: XVSHSUVVARAXIA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(C)C2=O)CC1
InChIKey: RFORDMJRDZVYAP-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 376.46, ALogP 0.51, HBA 6, HBD 2, PSA 85.35, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccc(-c2ccc3c(c2)CCC2(CCN(c4ncc(Cl)cn4)CC2)O3)cc1)Cc1ccccn1
InChIKey: CLXLBXKMUQGLSS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 561.11, ALogP 5.67, HBA 7, HBD 0, PSA 85.28, QED 0.3
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@]24C[C@@H]2[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: DVBUICIFWUSDTG-YIWHJNCOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 759.45, ALogP -3.09, HBA 18, HBD 9, PSA 343.98, QED 0.07
Compound (SMILES): Cn1cncc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: GIDUWCRLGRPOJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.39, ALogP 1.71, HBA 7, HBD 0, PSA 64.66, QED 0.73
Compound (SMILES): COc1cccc(COc2nc(N)nc3[nH]nnc23)c1
InChIKey: YBWWBGDZIZPKHZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 272.27, ALogP 0.92, HBA 7, HBD 2, PSA 111.83, QED 0.73
Compound (SMILES): O=c1cc(Sc2ccccc2C(F)(F)F)[nH]c(=O)n1O
InChIKey: BKBNLEXXXSBYJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)c1cnc(NCC(=O)OCC)n2nc(-c3ccco3)nc12
InChIKey: CBZSAPYLOYGFIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.39, ALogP 0.65, HBA 11, HBD 2, PSA 149.95, QED 0.48
Compound (SMILES): O=C(NN1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: HSQYBSSUNUOACJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 516.62, ALogP 5.5, HBA 6, HBD 1, PSA 95.79, QED 0.34
Compound (SMILES): COc1ccccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21
InChIKey: CALAHTVXKGCDLP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 575.09, ALogP 4.54, HBA 7, HBD 0, PSA 83.05, QED 0.33
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(N)=O)cc3)nc1-2
InChIKey: YNCSTIBFYMWKDB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.43, ALogP 2.6, HBA 7, HBD 2, PSA 106.68, QED 0.54
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: MTFYADVOIDCHIY-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 499.96, ALogP 4.06, HBA 8, HBD 0, PSA 92.66, QED 0.36