lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: UKDAQLVUPFYTOR-BPNWFJGMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.49, ALogP 3.12, HBA 7, HBD 2, PSA 93.15, QED 0.6
Compound (SMILES): CCN1CCOc2c(F)cc(-c3ccc(C(CC)(CC)c4nnc[nH]4)c(=O)[nH]3)cc21
InChIKey: CDNAFJIOSXPPIR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.48, ALogP 3.62, HBA 5, HBD 2, PSA 86.9, QED 0.65
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(Cl)cccc2Cl)CC1
InChIKey: VABIAQWRDYQHFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.33, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JXVNVBAOGBNUED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 457.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.45, ALogP 1.24, HBA 6, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): CN(C)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: CAPJNGZFHIACFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.39, ALogP 5, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: RFYULPDZVNQRPF-BDSADFTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1195.87
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)C1CCN(C(=O)[C@H]2C[C@@H]3CC[C@H]2O3)CC1
InChIKey: MVYFTSQHVIUJJR-CADBVGFASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.53, ALogP 1.23, HBA 7, HBD 1, PSA 92.07, QED 0.77
Compound (SMILES): CC(N)c1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: BNZBJWPVNVFOEZ-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.65, ALogP 4.1, HBA 5, HBD 3, PSA 117.42, QED 0.45
Compound (SMILES): CCN1C(=O)COc2cc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C)c(C)c3)ccc21
InChIKey: LODXRGHOWOQXTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST-fused human RORgammat (259 to 518 residues) expressed in Escherichia coli BL21(DE3) by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.46, ALogP 3.81, HBA 4, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): COc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: RYDXEOCUWPNWBT-PWSUYJOCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 343.38, ALogP 3.66, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCC(=O)N1CCCCC1)(C3)C2
InChIKey: SLSJRSIPLGVUSE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 5930.8 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.54, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C(O)CCc1ccncc1-c1ccc2ccccc2c1
InChIKey: PXRVMYUOFYWMEY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.32, ALogP 3.92, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=S(=O)(CC1CCCOC1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: HHNUOOCEAIVBTF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 434.54, ALogP 3.44, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): Cc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: FCZATJZXMNMNFY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.5, ALogP 3.08, HBA 7, HBD 2, PSA 113.1, QED 0.46
Compound (SMILES): CC(=O)c1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)cc1
InChIKey: BYYMTNPQYMGLJD-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.53, ALogP 3.85, HBA 6, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): CCOC(=O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: LEJVMFPVEDPPGP-AZKGINQHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.56, ALogP 1.2, HBA 11, HBD 4, PSA 156.39, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: QHHNTWHCMAUHEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.5, ALogP 3.96, HBA 7, HBD 1, PSA 103.47, QED 0.23
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O
InChIKey: XHTADLYGNAAHBX-XTHKTYPFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.64, ALogP 7.44, HBA 3, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: OWMPVUWPRQPSFI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.58, ALogP 3.68, HBA 9, HBD 2, PSA 113.45, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: KEMWBHJSSHBRNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 404.4, ALogP 2.22, HBA 7, HBD 4, PSA 145.94, QED 0.48
Compound (SMILES): CNCCC(Oc1ccc(Br)cc1)c1ccccc1
InChIKey: IULWMQAPSSEMTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.23, ALogP 4.18, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): c1ccc2c(-c3ccc4cnccc4c3)c[nH]c2c1
InChIKey: BIANPDDXTLFICP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCc3ccccn3)ncc2Cl)c1
InChIKey: ITYPMNZQMKTPKB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.8, ALogP 4.94, HBA 5, HBD 2, PSA 62.73, QED 0.62
Compound (SMILES): CC1(C)CC(n2nnc3cc(-c4ccc(-n5nccn5)cc4O)nnc32)CC(C)(C)N1
InChIKey: ICZNVPJUHBURBG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 2.66, HBA 10, HBD 2, PSA 119.46, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(Cl)cc1Cl
InChIKey: YJHKPQHHHNDBPD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.75, ALogP 5.7, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QYENXTYKACLCGO-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.48, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3-c3ccc(Br)cc3)c2cc1OCCOC
InChIKey: RJQCAQCSOBTUCW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 533.41, ALogP 3.57, HBA 11, HBD 0, PSA 106.3, QED 0.21
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4o3)CN2)c1O
InChIKey: FIFCKHUAPMXUCB-VQTJNVASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 544.05, ALogP 4.05, HBA 7, HBD 4, PSA 122.06, QED 0.25
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cnn[nH]3)C3CCOCC3)c2c1
InChIKey: DAWKFYLOFDGEFK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.58, ALogP 3.65, HBA 9, HBD 2, PSA 119.56, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc(CNC(=O)CSc2cn(C)c3ccccc23)cc1
InChIKey: ATJLFWUPTQUWHM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.54, ALogP 3.53, HBA 5, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): COc1cc(NC(=O)[C@H](N)c2ccccc2)ccc1-c1cnco1
InChIKey: MQRLZSASTHOUBA-QGZVFWFLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 323.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.38, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc3c(c2)CCC3=O)c1
InChIKey: KBPGUOPYTWTORJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 282.3, ALogP 3.09, HBA 3, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(F)c(Cl)c2)CC1
InChIKey: UUHNRUKLNCZOHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 457.9, ALogP 5.55, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: BWMZWTSNHQZTLZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.91, ALogP 4.06, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: CSKIMOQSDDVZQL-QKDODKLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.54, ALogP 5.97, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): COc1ccc(Nc2c[nH]c(=O)c(-c3cccc4[nH]ccc34)c2)cc1
InChIKey: FTEXGQFUIKSLHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.38, ALogP 4.28, HBA 3, HBD 3, PSA 69.91, QED 0.52
Compound (SMILES): Cc1nnc(CNc2ccc3sncc3c2)s1
InChIKey: DIKQNPILWSMUKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 262.36, ALogP 3.07, HBA 6, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: MPBVFZGWZUZAPX-BKQSFJETSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 2210.47
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: CAQPJACOYCYQDB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: QZOBWRFYLHQNFG-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 397.52, ALogP 2.26, HBA 6, HBD 3, PSA 96.27, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccsc4)CC3)c(O)cc(O)c12
InChIKey: KICPCWUSNBHOMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.54, ALogP 3.96, HBA 8, HBD 3, PSA 97.38, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCSCC4)cn3)ncc2Cl)c1
InChIKey: LZJJKANATVKZKL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 466.92, ALogP 5.58, HBA 7, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCCC1CCOCC1
InChIKey: PNWGSOZRAUCGAY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.42, ALogP 4.21, HBA 6, HBD 2, PSA 82.86, QED 0.72
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: SNNAVAVCYVKNTI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.79, ALogP 4.63, HBA 5, HBD 2, PSA 59.07, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)cc1F
InChIKey: KRDXCENPLJYGST-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.3, ALogP 4.64, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UYYPOQGMTWWDEV-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 7725 nM (pChEMBL 5.110000133514404)
Descriptors: MW 438.52, ALogP 5.59, HBA 5, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIKey: GQUICZYNEOVBDE-XNIJJKJLSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.42, ALogP 0.52, HBA 10, HBD 4, PSA 156.61, QED 0.44
Compound (SMILES): CNc1nc(NCc2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: QZBFKYBVJZIUPU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.57, ALogP 4.83, HBA 7, HBD 4, PSA 103.86, QED 0.32
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QBKPVUOATLEJDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 589.51, ALogP 4.12, HBA 6, HBD 2, PSA 127.57, QED 0.49
Compound (SMILES): O/N=C(/Nc1cccc(C(F)(F)F)c1)c1ccc2occc2c1
InChIKey: KTYZUCNJZQJWLQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.27, ALogP 4.7, HBA 3, HBD 2, PSA 57.76, QED 0.31
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)N1CC(F)(F)C1
InChIKey: LDBNTOCUBNUMHP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.34, ALogP 3.91, HBA 2, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4cnc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: DBZDPWWBYQNILC-AOMKIAJQSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 614.54, ALogP 4.79, HBA 10, HBD 2, PSA 163.57, QED 0.23
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nnn[nH]2)nn1C1CCCC1
InChIKey: WAXFWSOAIMXGIZ-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.68, ALogP 3.2, HBA 10, HBD 3, PSA 152.18, QED 0.3
Compound (SMILES): O=C(NO)c1cccc(F)c1
InChIKey: FRYSQYMXQKXZPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 29367 nM (pChEMBL 4.53000020980835)
Descriptors: MW 155.13, ALogP 0.94, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C)CC3)c2cc1OCCOC
InChIKey: YGULJXADIPDFCJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 46370 nM (pChEMBL 4.329999923706055)
Descriptors: MW 376.46, ALogP 1.43, HBA 8, HBD 0, PSA 69.18, QED 0.61
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)N1CCOCC1
InChIKey: OQRXNBGJOPBSEK-XNTDXEJSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.19, ALogP 1.84, HBA 3, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): O=C1CCC2(CN(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)C2)N1
InChIKey: MKOYUHVQRHBHLF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.86, ALogP 2.65, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: NRQBIXPRZQFYDO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 440.55, ALogP 4.91, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1
InChIKey: QKAPFUYAAPPCDI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.4, ALogP 3.55, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cn2)CCN(C)C1
InChIKey: HNJUEOVKTYXNSV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.42, ALogP 2.5, HBA 5, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): NC(=O)C1CN(C(=O)c2ccc(CCl)cc2)c2ccccc2O1
InChIKey: MMOXXAQFPVOMJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 330.77, ALogP 2.32, HBA 3, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCOCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: LXWMLQCBWUVOFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 481.97, ALogP 3.98, HBA 7, HBD 1, PSA 97.31, QED 0.43
Compound (SMILES): O=C(OC1CC1)N1CCCc2nc(C3(c4nc5ncc(Cl)cc5[nH]4)CCC3)ccc21
InChIKey: FGLCJNMORKETCN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells measured after 48 hrs by fluorescence assay
Measurement: IC50 = 1.375 nM (pChEMBL 8.859999656677246)
Descriptors: MW 423.9, ALogP 4.53, HBA 5, HBD 1, PSA 84, QED 0.67
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(=O)NCC(=O)Nc1ccccc1O
InChIKey: USZUKZONPFIJQX-QXUSSCGESA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 846.99, ALogP 2.63, HBA 9, HBD 12, PSA 289.67, QED 0.02
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCCCO)nn2)[C@H](O)[C@@H]1O
InChIKey: GYRXQACHPUUHBN-MTEHYEEQSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 387.66 nM (pChEMBL 6.409999847412109)
Descriptors: MW 521.64, ALogP -1.14, HBA 12, HBD 5, PSA 199.12, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: SXWDGXREFMXZPN-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 98790 nM (pChEMBL 4)
Descriptors: MW 277.36, ALogP 3.06, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): NCCCCC1(C(=O)O)CCCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: JZGRPJDDVVMQLZ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.27, ALogP 1.78, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)N2CC(C(=O)NCc3ccccc3)C2)ccc1OCc1ccccc1
InChIKey: QBOBONFAHVHYRF-FYWRMAATSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 456.54, ALogP 4.06, HBA 4, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): O=C(O)[C@H]1NC[C@@H]2SC[C@@]21CCCB(O)O
InChIKey: SFERAFDQYGMSEU-OOZYFLPDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 245.11
Compound (SMILES): FCCn1cc(-c2n[nH]c3cc(Cl)c(N[C@@H]4CCNC4)cc23)cn1
InChIKey: VAWPJGIANJOCMB-LLVKDONJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.81, ALogP 2.82, HBA 5, HBD 3, PSA 70.56, QED 0.66
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: DYRODJBQNSZJSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.53, ALogP 3.57, HBA 6, HBD 2, PSA 114.95, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: TVBVJNRYMZQZLO-SJXCIRCQSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.58, ALogP 7.2, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: HICUGCLVDIWIIB-JNVUMKRRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 2248.84
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C\COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-GTKPNJOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H]3C
InChIKey: NNBCQHRLAFXAIQ-MRPLNSNDSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant by fluorescence emission spectrophotometric analysis
Measurement: Kd = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2435.27
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cn1
InChIKey: BNLMVYWBJPOVSI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 413.43, ALogP 5.72, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc6c(c5)OCCO6)cc4)c3s2)cn1
InChIKey: SPHGHKRKUVNBHD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.57, ALogP 4.79, HBA 9, HBD 2, PSA 103.19, QED 0.35
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(OC4CCCC4)c3)CC2)c(=O)[nH]c1=O
InChIKey: UIHBUDXKSDOMDL-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 383.49, ALogP 3, HBA 5, HBD 1, PSA 67.33, QED 0.86
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4cccc(O)c4)sc3c2)c(OC)c1C
InChIKey: MEDSIYBBABVSMR-IJHRGXPZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.77, ALogP 7.11, HBA 8, HBD 3, PSA 109.78, QED 0.15
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIKey: BEXKSZVHHBDOBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 530.61, ALogP 3.46, HBA 8, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C)cc2c1
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 161.2, ALogP 2.48, HBA 1, HBD 1, PSA 25.02, QED 0.68
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(F)(F)F
InChIKey: YJTHKEYGLMPNKT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 414.46, ALogP 2.88, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN([C@H]2C[C@@H](N=C=S)C2)C3)cc1F
InChIKey: KDHASTZWDODKAF-HDICACEKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 354.45, ALogP 4.45, HBA 4, HBD 0, PSA 24.83, QED 0.6
Compound (SMILES): C[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@H]1C(=O)O
InChIKey: OREKZCCNTFVURN-LHSJRXKWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 480.48, ALogP 4.01, HBA 8, HBD 1, PSA 110.17, QED 0.44
Compound (SMILES): Cc1c(NC(=O)Oc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: DUMTXAWBOUWTDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.36, ALogP 3, HBA 5, HBD 2, PSA 111.63, QED 0.76
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIKey: PHXAPFLCZNRMNH-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.38, ALogP 3.68, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Fc1c(-c2cncc(C(F)F)c2)ccc2ncc3nnc(C4CCOCC4)n3c12
InChIKey: MARCOVIACRTERD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(C1CCN(c2nc3ncccc3s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: TXYWWFNBYUTPBC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 465.58, ALogP 2.98, HBA 8, HBD 0, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3ccc(N4CCCC4)cc23)cc1
InChIKey: JDFVLMNBLQPMHB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 5.67, HBA 5, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc3[nH]c4ccccc4c3c2)cc1
InChIKey: ZHWSYUFCBCAESV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 259.33, ALogP 3.66, HBA 0, HBD 1, PSA 19.67, QED 0.53
Compound (SMILES): CCCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/[N+](=O)[O-])cc1
InChIKey: ZCNQXZRUUJOLAP-TZOAMJEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 440.5, ALogP 4.42, HBA 6, HBD 1, PSA 99.93, QED 0.23
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: FXGXCBXNQKWBIN-SANMLTNESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 520.59, ALogP 3.43, HBA 5, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: OJWHQEWEOGKXNO-GEFUHLBYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 714.66, ALogP 8.55, HBA 7, HBD 1, PSA 105.09, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(CCCCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FANPYQPRSROCKC-IBXLDGKTSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1693.98
Compound (SMILES): CNC(=O)c1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C
InChIKey: DHKXWTFBDZEDBL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.45, ALogP 1.76, HBA 8, HBD 3, PSA 126.82, QED 0.42