lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: BEHQRNLCHOVEBG-TZTPEXNXSA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1222.55
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1nccs1
InChIKey: SMNVKLAVWUZGJF-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.26, ALogP 3.26, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.FC(F)(F)c1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: SQVLWPBVVCZTQY-ANYFZDTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 258.24, ALogP 2.23, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): O=C(On1nnc2ccccc21)c1ccc[nH]1
InChIKey: HDRGSXBHSFXBOV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 deacetylation activity (unknown origin) using H3K9Ac ( 4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 228.21, ALogP 1.03, HBA 5, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: RUECJABHDUPGNA-SDNWHVSQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 369.42, ALogP 4.89, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: RKUMWWJFKJZSOK-LSJRJXGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 27311.4 nM (pChEMBL 4.559999942779541)
Descriptors: MW 540.15, ALogP 7.17, HBA 6, HBD 0, PSA 66.24, QED 0.36
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CCCCC2)ncc1Cl
InChIKey: PUULEZVGOCFGSJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.84, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccco2)ncc1Cl
InChIKey: VRYINYCKUKGOPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.78, ALogP 4.39, HBA 5, HBD 2, PSA 62.98, QED 0.73
Compound (SMILES): COCCN1CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: WHGFBFBVIGJCHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 468.57, ALogP 3.78, HBA 8, HBD 2, PSA 86.61, QED 0.38
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ZPPJQUHJUSSFKP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 451.45, ALogP 6.55, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): O=C(O)c1cnn(-c2nc3scc(CC4CCCCC4)c3c(=O)[nH]2)c1
InChIKey: UHRGVSFOCQOJJB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.42, ALogP 2.99, HBA 6, HBD 2, PSA 100.87, QED 0.75
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O
InChIKey: YSAIJQLOUKTQAJ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 582.58, ALogP 7.59, HBA 4, HBD 0, PSA 51.54, QED 0.2
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1C1CC1
InChIKey: FVQHFNCQANINKL-TZIWHRDSSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.89, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)N1Cc1ccc(F)cc1
InChIKey: VJAPXZXYRHHWMX-VWNXMTODSA-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 inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.91, ALogP 5.44, HBA 2, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@@H](CCN1CCN(C)C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: LSRZIOVMDLBALO-SMSORMJASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.7, ALogP 6.39, HBA 5, HBD 1, PSA 57.94, QED 0.41
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@H]12
InChIKey: SVPMWWDMVSNFNX-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 436.52, ALogP 4.19, HBA 6, HBD 1, PSA 99.76, QED 0.66
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: MGSFDMFRYXZHBE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.64, ALogP 5.74, HBA 9, HBD 1, PSA 93.13, QED 0.34
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: GONXFONBYFBWQQ-SAIUNTKASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 762.92, ALogP 2.49, HBA 10, HBD 5, PSA 189.27, QED 0.14
Compound (SMILES): Cc1ccc2[nH]ccc2c1NC1=NCCN1
InChIKey: KJZSSLMBQRBGDS-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 1.85, HBA 3, HBD 3, PSA 52.21, QED 0.68
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: LBHIREFNSBCUGJ-PMACEKPBSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 414.58, ALogP 2.83, HBA 3, HBD 3, PSA 85.29, QED 0.59
Compound (SMILES): CC(Oc1cc(-c2ccc3ncnn3c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: QEKWATZRLREUGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 383.81, ALogP 4.31, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C3CNC3)CC2)c1
InChIKey: IPQFHLGGCLSZAR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.96, ALogP 2.01, HBA 6, HBD 2, PSA 87.9, QED 0.69
Compound (SMILES): O=C(/C=C/c1nc2cc(F)ccc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIKey: RUIDYVRUBNTCRS-MDZDMXLPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 445.4, ALogP 5.38, HBA 3, HBD 2, PSA 78.61, QED 0.29
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: XTJAAWLHGUNPRD-VFLNYLIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 531.64, ALogP 4.23, HBA 9, HBD 2, PSA 101.21, QED 0.27
Compound (SMILES): CC(C)Cc1csc(Nc2ncc(Sc3ccncc3)cc2Oc2ccccc2)n1
InChIKey: CJEHEFWXHHALET-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 434.59, ALogP 6.82, HBA 7, HBD 1, PSA 59.93, QED 0.33
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccccc1Cl
InChIKey: QDJFZHQISBJZAH-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 241.7, ALogP 1.9, HBA 3, HBD 1, PSA 37.38, QED 0.6
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QLFKEHXJSGJAPO-LVZFUZTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4472.4 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.92, ALogP 3.77, HBA 5, HBD 1, PSA 77.45, QED 0.73
Compound (SMILES): Cc1ccc(NCCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: OYARCGQEKBMPNF-NTUVXCKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.53, ALogP 4.65, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): COc1c(O)c([C@H]2CCC(=O)N2)c(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O
InChIKey: NNFCXXSCWRAKDD-DGCLKSJQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.37, ALogP 2.47, HBA 7, HBD 4, PSA 125.32, QED 0.64
Compound (SMILES): Cc1cc(Cl)c(Nc2ncc[nH]2)c2ccccc12
InChIKey: VUAROFPXUYCLKV-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.72, ALogP 4.27, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): C=CCOc1cc(CCCCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: UVEKCFUVMFNVED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 443.67, ALogP 7.15, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nn3c2)cc1
InChIKey: GAJDJIAMFUCOOH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 550.59, ALogP 4.93, HBA 7, HBD 2, PSA 100.86, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCN(C)CC1
InChIKey: WBMRWOHWNXIYLL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.38, ALogP 4.99, HBA 7, HBD 2, PSA 87.58, QED 0.5
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccccc3C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: LZPWCLWSFNYGAE-IAPPQJPRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 457.64, ALogP 6.31, HBA 4, HBD 1, PSA 29.43, QED 0.47
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: JLIWGTASKHCFPA-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 401.23, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)NCCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: OYUHABVDNKYCRX-RXVVDRJESA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.61, ALogP 3.38, HBA 8, HBD 2, PSA 101.02, QED 0.58
Compound (SMILES): CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2
InChIKey: AYDJDNNMKHXZOQ-IHPCNDPISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 4.61, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCc2ccccc2CC(N)=O)on1
InChIKey: ATRFWIJGQBRSKZ-FQEVSTJZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.54, ALogP 2.65, HBA 5, HBD 3, PSA 127.32, QED 0.52
Compound (SMILES): Cc1cc(Sc2ccccc2)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: LSKAFZLUXFUKFY-OAQYLSRUSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 596.72, ALogP 6.86, HBA 5, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ORKAKWRVOOOMDD-GUQASDBOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1016.33
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)/C=C/C(F)(F)F)cc1
InChIKey: NLSQSCUGQPRTKT-RMKNXTFCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.42, ALogP 4.38, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccncn1)NO
InChIKey: BSGPNGMUYSQBBL-CVEARBPZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.49, ALogP 1.89, HBA 6, HBD 3, PSA 124.52, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O
InChIKey: BZGOSXNYABUOAD-YJNRXINYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2125.44
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1
InChIKey: AGKOQYNRJKKDHE-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 528.48, ALogP 3.3, HBA 8, HBD 0, PSA 103.62, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CC(F)c3cccnc32)CC1
InChIKey: XFNHWMQOTLCYCD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.88, ALogP 5.36, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](CC2CC2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CNC3CCC3)n2C)cc1
InChIKey: DLYAMSLGXROBGG-YBWFVEAYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 by Alexa Fluor 647 staining based TR-FRET assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 916.92, ALogP 6.7, HBA 9, HBD 4, PSA 158.13, QED 0.12
Compound (SMILES): NC(=O)C1CN(C(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)Cc2ccccc21
InChIKey: VDTPBVLNWSIFJC-GGYWPGCISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 424.5, ALogP 2.35, HBA 5, HBD 2, PSA 118.53, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)C(O)C(O)C(=O)N/N=C(\C)c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: HXHHNIXQWHOBDD-NXMZODBASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 550.48, ALogP 0.41, HBA 12, HBD 6, PSA 224.26, QED 0.11
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(C(F)(F)F)o3)nc2c1
InChIKey: VQJOQADMRZNVCQ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 359.24, ALogP 4.68, HBA 5, HBD 0, PSA 65.47, QED 0.63
Compound (SMILES): COc1cc2c(c(O)c1CC=C(C)C)C(=O)C(c1ccc(O)c(CC=C(C)C)c1O)CO2
InChIKey: OWVFKLIUBOKWCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.52, ALogP 5.19, HBA 6, HBD 3, PSA 96.22, QED 0.54
Compound (SMILES): COc1cc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: GBPZEGDRVCGMTG-WKCHPHFGSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 467.57, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.62
Compound (SMILES): O=C(/C=C/CN1CCCCC1)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: GNLUBKWNERBEDJ-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.11, ALogP 6.9, HBA 7, HBD 1, PSA 79.82, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc23)cc1
InChIKey: PHZWWOLPNCUKGT-VWLOTQADSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.45, ALogP 3.79, HBA 6, HBD 2, PSA 115.07, QED 0.39
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: ODNMDXGBWTYGGY-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 473.62, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): CCC(=O)N1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XJVUBJFJDVPVEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.53, ALogP 4.34, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3)n2)cc1
InChIKey: GCWDIQDHALXALA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.52, ALogP 2.56, HBA 6, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2OCC(F)(F)F)cc1)C(=O)/C=C1/OC(=O)N2CCC[C@@H]12
InChIKey: DYOHDHMNXATIDC-MSIOFZDNSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 613.6, ALogP 6.48, HBA 5, HBD 0, PSA 62.32, QED 0.21
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: KHNQPIRRLYYQNZ-GGNGKRJCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.27
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1F)c1c(Cl)ccc(F)c1Cl.Cl
InChIKey: CSCVWRTUACVKLC-UTONKHPSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.32, ALogP 5.59, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CCCCC2)cc1
InChIKey: CPLLKGZGVGEJKT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 618.56, ALogP 9.65, HBA 6, HBD 1, PSA 90.38, QED 0.18
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(F)ccc21
InChIKey: AXWNMGWDOTZRIZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.52, ALogP 3.11, HBA 7, HBD 0, PSA 78.89, QED 0.44
Compound (SMILES): CCN(CCCCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1N(C)C
InChIKey: NDMSZACRZLHZJX-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.6, ALogP 5.36, HBA 6, HBD 0, PSA 51.24, QED 0.32
Compound (SMILES): Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1noc2c1CCCC2
InChIKey: HUVJSRAMULDASL-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cc1)c1cccc(Cl)c1
InChIKey: MPEDMZJUZYVLNG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.89, ALogP 5.79, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2.Cl
InChIKey: WMWAGRUAAWFCDT-GMUIIQOCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 392.29, ALogP 3.36, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): Nc1cc(F)ccc1NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: BZCVIVKQGSJCSW-UAPYVXQJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.59, ALogP 4.55, HBA 5, HBD 4, PSA 129.97, QED 0.25
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(C)cc(C)c1
InChIKey: CKEAMWNRRKZVGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 727.94, ALogP 5.36, HBA 11, HBD 4, PSA 144.06, QED 0.15
Compound (SMILES): Nc1nc2[nH]c(CCCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: WNMJNDYPFZLFMO-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 552.47, ALogP 1.41, HBA 7, HBD 6, PSA 211.57, QED 0.2
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCCCC3)c2c1Cl
InChIKey: NLRXBJJQCKLJCW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.89, ALogP 3.76, HBA 5, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NC1CCC1
InChIKey: FEPKAPZLLAGREI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 482.54, ALogP 4.36, HBA 7, HBD 3, PSA 114.05, QED 0.34
Compound (SMILES): O=C(O)CCCC(=O)N1CCc2c(n(Cc3ccccc3)c3ncccc23)C1
InChIKey: BJILWEHNXLEFBR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.44, ALogP 3.22, HBA 4, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCOCC4)cc(C)nn23)cc1OC
InChIKey: IALSDVRRICBKKO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.44, ALogP 2.87, HBA 7, HBD 0, PSA 61.12, QED 0.71
Compound (SMILES): O=C1CCC2(CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)CN1CC1CC1
InChIKey: GGJOBXUCBJXUBY-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 393.89, ALogP 4.13, HBA 2, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(=O)N1CCC(n2c(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)nc3ccc(C(=O)O)cc32)CC1
InChIKey: HCERHESKDIZBQR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 1432 nM (pChEMBL 5.840000152587891)
Descriptors: MW 647.56, ALogP 8.25, HBA 7, HBD 1, PSA 110.69, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CCc1cc2cc(C(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIKey: SSRLHPNVBKNTKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.43, ALogP 6.23, HBA 3, HBD 1, PSA 59.67, QED 0.49
Compound (SMILES): B.Oc1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIKey: QPCNXXSCKCQQOR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.13
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: HWAHNBZVXJQONF-BNTBTUCESA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 131.98 nM (pChEMBL 6.880000114440918)
Descriptors: MW 595.7, ALogP 1.71, HBA 8, HBD 3, PSA 163.24, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCOCC2)cc1
InChIKey: BKIHTAZDAGBGLT-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 533.69, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(C(C)(C)C)cc1
InChIKey: RMABWJUZWIKFLG-BLHNHXQBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 9034.4 nM (pChEMBL 5.039999961853027)
Descriptors: MW 551.84, ALogP 7.99, HBA 4, HBD 2, PSA 62.72, QED 0.23
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1
InChIKey: OYSVLEVFPRQYGD-JFLMPSFJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 isolated from rat seminal vesicles assessed as reduction of PGG2 to PGH2 using arachidonic acid substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.96, ALogP 3.55, HBA 5, HBD 3, PSA 116.73, QED 0.32
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4c(s3)CN(C(=O)COC)CC4)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: WQFBUOISXTVBKZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 545.06, ALogP 3.59, HBA 8, HBD 1, PSA 96.99, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: PGTVKKLHFBLXOX-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCCCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: FKNASWOPFWKZIQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.43, ALogP 3.79, HBA 6, HBD 2, PSA 80.28, QED 0.57
Compound (SMILES): CCC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(C(F)(F)F)cc2Cl)C1
InChIKey: SDMZPMSZAXAJCE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 611.51, ALogP 4.2, HBA 4, HBD 2, PSA 112.81, QED 0.5
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(-c3ccccc3)cc2Cl)C1
InChIKey: RMHQPWCJPNHIDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 605.59, ALogP 4.46, HBA 4, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1OC
InChIKey: YPTIRJISDXITNF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)ccn1
InChIKey: HJZYGGIVENWQEW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.38, ALogP 3.41, HBA 6, HBD 0, PSA 77.74, QED 0.48
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(NS(C)(=O)=O)c1
InChIKey: LABCTWVKVWHRKC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 78.32 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.51, ALogP 2.69, HBA 9, HBD 3, PSA 143.64, QED 0.46
Compound (SMILES): Cn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIKey: GHOMNMJVWVKAOZ-PZJWPPBQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.55, ALogP 4.12, HBA 7, HBD 2, PSA 106.22, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)Oc1cccc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: DYLSYEPOJSVQRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.36, ALogP 4.94, HBA 6, HBD 0, PSA 74.97, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: OVRJHYIGULSVLA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.21, ALogP 7.64, HBA 7, HBD 0, PSA 67.19, QED 0.18
Compound (SMILES): COC(=O)C1=C(c2ccc(O)c(Br)c2)C(=O)[C@](c2ccc(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
InChIKey: DPAFYOFJIGKWIM-VWLOTQADSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 746, ALogP 5.92, HBA 7, HBD 3, PSA 121.13, QED 0.17
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccnc3ccccc23)n1
InChIKey: GGVVKPVKOVIANA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 453.55, ALogP 6.05, HBA 5, HBD 1, PSA 55.63, QED 0.33
Compound (SMILES): Cc1cnc(-c2ccc(C#N)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: MUPHBMQCCIHZGE-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 88.14, QED 0.47
Compound (SMILES): CC1CCN(c2cc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc3c(c2)CCC3)CC1
InChIKey: ICBOCNITRPDLRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.65, ALogP 6.13, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: ISUNAONVJCMHSB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.5, ALogP 6.32, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)ccc2nn1C
InChIKey: KTLBBHAYTZNOAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.83, ALogP 2.27, HBA 6, HBD 2, PSA 89.07, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
InChIKey: HZCOFZVJMJRKIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A (129 to 509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.46, ALogP 2.67, HBA 7, HBD 3, PSA 134.33, QED 0.58