lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)=NC(C(C)C)C(=S)N2
InChIKey: QGCQZABASYMYQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.45, ALogP 4.61, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NCCC(C)C)cc1nc(Nc3c(Cl)cncc3Cl)[nH]c12
InChIKey: ZQULTTQGHABYEE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.34, ALogP 5.84, HBA 5, HBD 3, PSA 95.84, QED 0.35
Compound (SMILES): CCc1nc(NC(=O)c2[nH]c3ccc(Br)cc3c2Cl)sc1C
InChIKey: KLIMAKIIZJRNGG-UHFFFAOYSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Agonist activity at GPER (unknown origin) expressed in human HL60 cells assessed as increase in cAMP accumulation in presence of IBMX after 15 mins by HTRF assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.71, ALogP 5.16, HBA 3, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC4(CCN(c5cccnc5)C4)C3)c(N)c2c1C
InChIKey: GDAJCTPKKIOAJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.5, ALogP 2.64, HBA 7, HBD 1, PSA 88.24, QED 0.72
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccccn2)cs1
InChIKey: YCECXMLDXREWSZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 262.29, ALogP 0.92, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: ANZZKPOBRKUICD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 522.54, ALogP 3.89, HBA 10, HBD 3, PSA 147.67, QED 0.3
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4ccc(Cl)cc4)[C@@H](OCc4ccc(Cl)cc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TYQPKKFZRXIBQG-LTKIRMHGSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 733.64, ALogP -1.54, HBA 15, HBD 9, PSA 260.61, QED 0.12
Compound (SMILES): Brc1nc2n(c1Br)CC1(CN3CCC1CC3)O2
InChIKey: MQBBQJBNXQVSMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.05, ALogP 2.26, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: PEOXEYJLVIFHBH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 637.66, ALogP 5.18, HBA 9, HBD 3, PSA 152.51, QED 0.21
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)c(OC)c4)ccc3OCC)nc12
InChIKey: LRLZJDADPMLFHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.55, ALogP 3.39, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: OWANPHKGQQZYJY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 564.64, ALogP 5.31, HBA 9, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: SOMJBVUPBFKYMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation preincubated for 1 hr followed by NECA induction measured after 5 mins in presence of [3H]cAMP and bovine cAMP-binding protein by liquid scintillation counting method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.5, ALogP 2.23, HBA 6, HBD 3, PSA 121.87, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: KWJXIXPPCVWSSC-BUHFOSPRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.43, ALogP 4.27, HBA 6, HBD 1, PSA 98.08, QED 0.46
Compound (SMILES): CN1CCN(CCNc2cc(O)c3c(=O)c4c(-c5nccs5)[nH]c(Cc5ccc6c(c5)OCO6)c4oc3c2)CC1
InChIKey: SKXNASBNWUVYCX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 559.65, ALogP 4.08, HBA 10, HBD 3, PSA 116.09, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: ZKABDOARRBOORN-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.4, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GFHQSNHGGSKSHQ-CEYJXWRUSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1870.18
Compound (SMILES): CCCS(=O)(=O)N1CC(=O)N(S(=O)(=O)CCC)CC1=O
InChIKey: QAJJUEGEGCSINW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 326.4, ALogP -0.86, HBA 6, HBD 0, PSA 108.9, QED 0.63
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-HDJSIYSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CN(C)CCCCn1c2ccc(-c3nc4ccc(N5CCN(CCO)CC5)cc4[nH]3)cc2c2cc(-c3nc4ccc(N5CCN(CCO)CC5)cc4[nH]3)ccc21
InChIKey: LYODLMDRIQMCKF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 754.98, ALogP 5.45, HBA 10, HBD 4, PSA 118.95, QED 0.11
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: HOGIKXYFVQAOBJ-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.3, ALogP 6.08, HBA 5, HBD 1, PSA 88.15, QED 0.4
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIKey: RLPHZKNHLMYKNY-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 691.86, ALogP 5.27, HBA 10, HBD 2, PSA 134.16, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UOLTZJGZVFBQEQ-YPLIBQFLSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 2081.71
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: BYRNADSHSRXRNN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.03, ALogP 4.77, HBA 6, HBD 1, PSA 58.28, QED 0.38
Compound (SMILES): c1cc(C2CCC2)c2c(n1)N1CCNC[C@H]1CC2
InChIKey: QRFXLVHUVBURRJ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 243.35, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Cc1cc(Cl)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIKey: OCAMJNCDXFPJOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.84, ALogP 5.34, HBA 5, HBD 2, PSA 83.96, QED 0.65
Compound (SMILES): Cl.FCCOc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HKPZPUQMQIZENN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4ccc(OC)nc4)nn23)c1
InChIKey: QDZJJEGWDJDAHP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.47, ALogP 2.29, HBA 8, HBD 1, PSA 107.71, QED 0.48
Compound (SMILES): CCn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: MXQXKRZFVRCRQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.56, ALogP 4.5, HBA 9, HBD 3, PSA 123.88, QED 0.29
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)o1
InChIKey: QQMRBUUPHPWYOK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 358.4, ALogP 3.58, HBA 5, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: FNWIGZYZIBMZEK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.51, ALogP 3.16, HBA 5, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(NS(=O)(=O)C2CCCC2)ccc1F
InChIKey: FHGIUQKJFKLZSR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepAD38 cells assessed as reduction in tetracycline-induced cccDNA formation by measuring reduction in HBe antigen secretion after 14 days by ELISA
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.41, ALogP 4.04, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): CNc1ccc(C(C)=O)cc1N
InChIKey: BDFJKWSILZEFMQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1423000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 164.21, ALogP 1.51, HBA 3, HBD 2, PSA 55.12, QED 0.51
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
InChIKey: NGIKEOBOTQMANM-PKAPETAZSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of APA (unknown origin) using GluNA as substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.46, ALogP 2.62, HBA 4, HBD 4, PSA 129.72, QED 0.43
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(Cl)cc4Cl)C3)ccc2n1
InChIKey: PWXQWEBOXOJIBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 401.3, ALogP 4.17, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(NCCCCCCCn1nnc(-c2ccccc2)n1)Oc1ccccc1
InChIKey: NZGKVRYMTAMGTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-yl-butanamide as substrate after 60 mins by RP HPLC based fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.46, ALogP 4.08, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(Br)cc2)cc1
InChIKey: HPYJTKWZURJRTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.24
Compound (SMILES): NCCCCNS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: FJTMIONEHIFHIH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 565.6, ALogP 4.4, HBA 8, HBD 3, PSA 140.2, QED 0.24
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C=C(CF)OC(N)=N2)c1
InChIKey: JJMGWWLDRBWVOL-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.39, ALogP 3.07, HBA 6, HBD 2, PSA 113.39, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(C)C)C(=O)N(C)C
InChIKey: BAXATASWAIVWLD-CBNPBTMWSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1129.52
Compound (SMILES): O=C(NCC(Cc1ccc(F)cc1)N1CC2CCC1C2)C1(c2ccc(F)cc2)CC1
InChIKey: WNHGZOOXCDSJNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 4.21, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(C)(O)CNC(=O)C[C@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: WKDNXLPZDBZVOG-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 586.53, ALogP 3.93, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(F)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: HXPOIRKJTHMJSV-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.41, ALogP 3.12, HBA 4, HBD 2, PSA 99.6, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)cc(OCCCCCCCCCCCCCBr)cc1O
InChIKey: XNYGCCKEUWSDDT-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.45, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CC1(C)Nc2cc(-c3ccncc3)sc2C(=O)N1Cc1ccccc1
InChIKey: IMFURASUGLYMJT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 4.61, HBA 4, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=S(=O)(c1cnc2ccc(-c3cccnc3)nn12)N1CCN(c2ccccn2)CC1
InChIKey: GTBYGPWGMRVOCO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.49, ALogP 1.7, HBA 8, HBD 0, PSA 96.59, QED 0.49
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2CC2CC2)c1=O
InChIKey: ZMTQAHLEZFRKMT-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.73, HBA 6, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): CCC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: BNPWSJFCDRPRGJ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OC(C)C)c3)cc(C(C)C)c12
InChIKey: KBKZECSBWVJORL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.93, ALogP 4.38, HBA 7, HBD 3, PSA 105.99, QED 0.39
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc([Si](C)(C)C)cc2)cc1)C(C)C
InChIKey: VFBCVEYOCNQRFL-UEECLIOXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 910.2
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c(Cl)cccc23)CC1
InChIKey: DKWZYMZFCLEEEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 538.96, ALogP 6.56, HBA 3, HBD 1, PSA 65.54, QED 0.32
Compound (SMILES): CCCCCCN(C)C.CCCCCCN(C)C.CCCCCCN(C)C.CCCCCCN(C)C.C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: YPOWFJYEQVJSDT-DLULJLDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1015.15
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: XZOQUDHFZNEBST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 385.89, ALogP 4.87, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: GJCBOJLOEXFTCG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)NC3CCc4ccccc43)cc2N1C1CC1
InChIKey: WJEPRLLCPVYJLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.47, ALogP 3.44, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(=O)(=O)C1CC1
InChIKey: ZMACZJBZKBQMNE-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 442.51, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Fc1cnccc1Nc1nc(-c2ccccn2)nn2cccc12
InChIKey: IRIRGFCFAMOTLN-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.3, ALogP 3.07, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(N4CCCCC4C)c3c2)cc1
InChIKey: CMGIOJLBYQYPTK-BPARTEKVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.63, ALogP 5.72, HBA 6, HBD 1, PSA 66.93, QED 0.35
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3Cl)ccc12
InChIKey: AINKUDXPZLJLDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.89, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.79
Compound (SMILES): C[C@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-LURJTMIESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human PLGA cells assessed as reduction in ERK phosphorylation after 1 hr by mass spectrometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1nnc(C(=O)Nc2ccc(OCC(=O)O)cc2)s1
InChIKey: MPGMEFQVCPEZAU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 2.81, HBA 7, HBD 3, PSA 130.51, QED 0.54
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: FJBVUTIXMKRHRN-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.07, ALogP 5.76, HBA 6, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): COc1ccccc1CC(=O)c1ccc2c(c1OC)C=CC(C)(C)O2
InChIKey: PABTXSDANLFWKE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 338.4, ALogP 4.31, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SRGFSIFPQIEAHY-ZSDYFUAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1143.14
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NKHCRCPMJAYOND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 61.62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.32, ALogP 1.74, HBA 6, HBD 0, PSA 108.9, QED 0.68
Compound (SMILES): Cc1nc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)c2c(n1)Oc1ccccc1C=N2
InChIKey: VWYYUNDFXGRWAZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.52, ALogP 5.93, HBA 7, HBD 2, PSA 114.8, QED 0.27
Compound (SMILES): COc1ccc(CNc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)cc1
InChIKey: GUWZGRMKGSDDBI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.65, ALogP 5.14, HBA 9, HBD 2, PSA 89.36, QED 0.32
Compound (SMILES): N#CC1=C(N)N=C2SC(=S)NN2C1c1ccc(Cl)cc1
InChIKey: YHIHJZOTCJCORO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.82, ALogP 2.28, HBA 6, HBD 2, PSA 77.44, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCN4CCC(CCO)CC4)cc3o2)cc1
InChIKey: JWLYPLYDADLDPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 437.54, ALogP 4.33, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816V mutant (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIKey: BJHLIIONMMKAAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJZOKHKJUMWLNQ-VXHNHZJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1796.16
Compound (SMILES): N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
InChIKey: LZECOFRPCLZCOI-MDWZMJQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 288.31, ALogP 2.62, HBA 3, HBD 2, PSA 95.56, QED 0.57
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3ccc(C4CC4)cc3)c2CO)n1
InChIKey: ZNRLPUBCRNXSGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.62, ALogP 4.32, HBA 9, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): Cl.Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JJGNBZWBFLLICU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.25, ALogP 3.87, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: COGLJXZAQUPABI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.67, ALogP 2.75, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C1CSC2SC(/N=C/c3ccc(Br)cc3)=NN12
InChIKey: NHCDKOOPZNPJLZ-WLRTZDKTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.24, ALogP 2.74, HBA 5, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: ZWYOXZJEFZCSHL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 618.73, ALogP 4.69, HBA 11, HBD 1, PSA 146.25, QED 0.36
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)o1
InChIKey: PTIANDTXNSPAKN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 499.45, ALogP 3.99, HBA 7, HBD 3, PSA 136.27, QED 0.31
Compound (SMILES): Cn1c(CCC(=O)O)nc2ccccc21
InChIKey: WIKFGRIKIICZOF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 1.59, HBA 3, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): Cc1ccc2c(c1Br)/C(=N/NC(N)=S)C(=O)N2
InChIKey: OSUFWUAISIZKAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 313.18, ALogP 1.25, HBA 3, HBD 3, PSA 79.51, QED 0.54
Compound (SMILES): Cc1cc(OC2CCN(Cc3ccc(S(=O)(=O)F)cc3)CC2)cc(N)n1
InChIKey: OWUVZMRMCCYRNS-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 379.46, ALogP 2.67, HBA 6, HBD 1, PSA 85.52, QED 0.8
Compound (SMILES): CC(C)[C@@H]1N=C(N2CCCCC2)c2cc(Cl)ccc2NC1=S
InChIKey: ZMCXCTMUIFVQKJ-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.9, ALogP 4.35, HBA 3, HBD 1, PSA 27.63, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: NIKSZZDAKLOMGG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 441.49, ALogP 4.27, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): CNC(=O)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SZPIIWGXDQICFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCOc5ccc(C(=O)Nc6ccccc6N)nc5)ccc34)n2)cn1
InChIKey: MGHILXJDAYVODV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 632.68, ALogP 4.35, HBA 12, HBD 2, PSA 161.3, QED 0.14
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)O)cc1)Cc1cccc(C(=O)O)c1)NO
InChIKey: VMDXWLJOXCFPLO-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.35, ALogP 1.59, HBA 5, HBD 4, PSA 127.17, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cccnc2F)c(N2CCCCCC2)nc1N
InChIKey: CRGJHNDRJUNYTP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 372.41, ALogP 1.26, HBA 7, HBD 4, PSA 146.9, QED 0.36
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccc(F)cc1)OCO3
InChIKey: YQQZWHMSZNPCHU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.43, ALogP 5.37, HBA 4, HBD 0, PSA 48, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4)ccc3o2)cc1OC
InChIKey: PQEFRERWFCYQHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.84, ALogP 5.42, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(N2CCN(CCO)CC2)cc1
InChIKey: PAEPQPQTGWCBOY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 524.69, ALogP 3.48, HBA 8, HBD 3, PSA 87.05, QED 0.26
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cnoc3)c12
InChIKey: HAQJYZRSOIVXSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 361.36, ALogP 4.05, HBA 7, HBD 1, PSA 102.86, QED 0.52
Compound (SMILES): N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccsc34)cc2)CC1
InChIKey: QHKKUEBSRRDZMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.57, ALogP 4.21, HBA 5, HBD 0, PSA 77.3, QED 0.59
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c2ccc(O)cc2)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]
InChIKey: LPCQOONMZQYYDO-RKVQIRNHSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase incubated for 40 mins in presence of Boc-Gln-Ala-Arg-AMC by fluorescence microtiter plate method
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 998.11, ALogP -0.73, HBA 15, HBD 11, PSA 357.59, QED 0.07
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H](O)CCN)C2)c1
InChIKey: LJYSDXPCOJVQRZ-VFEGMVRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.65, ALogP 3.33, HBA 6, HBD 4, PSA 125.12, QED 0.33