lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(F)c1)N[C@@H](Cc1ccccc1)Cc1nnn[nH]1
InChIKey: RZDXCGUYFFYSCH-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 339.37, ALogP 1.85, HBA 4, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4ccc(C(F)(F)F)o4)cc4ccccc43)CC2)CC1
InChIKey: MPJOIXWGAIBSAW-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.62, ALogP 7.03, HBA 4, HBD 1, PSA 50.41, QED 0.38
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnccc2C(F)(F)F)s1
InChIKey: LDCQROHIBQVKSY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.37, ALogP 3.58, HBA 7, HBD 1, PSA 89.89, QED 0.73
Compound (SMILES): CNC(=O)CN1CCC([C@@H](C)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c(C)c2)CC1
InChIKey: MDQLADPSFLENGF-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.64, ALogP 2.68, HBA 5, HBD 3, PSA 107.61, QED 0.53
Compound (SMILES): Cc1cc(-c2cnc(C)nc2C2CCN(C(=O)CN3CCOCC3)CC2)on1
InChIKey: ZVSPHGJOAGJIQC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 1.79, HBA 7, HBD 0, PSA 84.59, QED 0.79
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(F)cc(O)c3Cl)s2)c1=O
InChIKey: IPKHVAGPYCBPJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.79, ALogP 2.22, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): NC(=S)N/N=C(\CCN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: LTKIRNWCTIDLSV-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 361.3, ALogP 2.25, HBA 4, HBD 2, PSA 62.88, QED 0.48
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)n3)cn(C)c2cn1
InChIKey: RIZRLVOFNUVLSK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.44, ALogP 1.84, HBA 6, HBD 1, PSA 97.19, QED 0.75
Compound (SMILES): COc1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)c(C)c(C#N)c3)CC2)ncn1
InChIKey: RCXBVBBGZIUKHD-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) incubated for 30 mins by ADP Glo enzymatic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.46, ALogP 2.93, HBA 7, HBD 0, PSA 91.58, QED 0.74
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-OBKDMQGPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.44
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)c1
InChIKey: SIJKEENEIVXXCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.31, ALogP 6.39, HBA 6, HBD 2, PSA 97.23, QED 0.34
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCN(C)C(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: PJDOSMIVVUPROI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 17.41 nM (pChEMBL 7.760000228881836)
Descriptors: MW 670.7, ALogP 5.64, HBA 9, HBD 2, PSA 118.68, QED 0.24
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@@](C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-HXUWFJFHSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): Cc1cc(OS(N)(=O)=O)c(Cl)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CDNLAXLRPYSXIA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.93, ALogP 4.09, HBA 6, HBD 2, PSA 123.07, QED 0.59
Compound (SMILES): Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: LHIGVMVGEPDNBQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2cc3c(C(=O)N4CCC(N)CC4)c[nH]c3cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: FFCKIXQSLPJSSN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.51, ALogP 5.96, HBA 3, HBD 2, PSA 85.91, QED 0.37
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-AOVYYNQDSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)C[C@H](C)O1
InChIKey: RIJBDBZLGOUZGT-NNJHRLFQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 482.58, ALogP 3.84, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): O=C(NCc1cn2cc(C(O)c3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: IOMIATRPRNGZPN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.45, ALogP 2.35, HBA 7, HBD 2, PSA 101, QED 0.45
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1csc(-c3cccnc3)n1)C2
InChIKey: RVTKEYPVXGCUKL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 641.22, ALogP 5.38, HBA 8, HBD 1, PSA 110.72, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: SCLFBENJVYRFOD-MWIKTQJPSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 2126.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccsc4)n3n2)CC1
InChIKey: SYANLHMOJTVILO-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.72, ALogP 4.67, HBA 9, HBD 3, PSA 117.65, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1nc(SCCC2CCCCC2)nc2[nH]nnc12
InChIKey: JTMQTAADNQBXGI-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.47, ALogP 2.6, HBA 7, HBD 3, PSA 99.61, QED 0.53
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CC4(CN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)C4)C3)n2)c(F)c1
InChIKey: VQPXWEBHMOYNLH-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 7372 nM (pChEMBL 5.130000114440918)
Descriptors: MW 568.61, ALogP 3.83, HBA 9, HBD 1, PSA 116.74, QED 0.32
Compound (SMILES): CN1CCC[C@@H](NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)C1
InChIKey: VSENXHPLLQMMTO-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.39, ALogP 2.93, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): C[C@H]1[C@H](OC(=O)c2ccc(/C=N/NC(=O)Nc3ccccc3F)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: PBJBPSIRQQOGLD-JOFFOTTNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 567.61, ALogP 5.35, HBA 8, HBD 2, PSA 116.71, QED 0.22
Compound (SMILES): CC(C)Cn1c(Cc2ccccc2)nc2cc(O)c(O)c(O)c2c1=O
InChIKey: PSHQNZJSKHFHFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.38, ALogP 2.76, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)cc(CC3CCCCC3)n2)CC1
InChIKey: MKFJLUSGVVOJET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.53, ALogP 4.49, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cccc(F)c1
InChIKey: KRKYFTPWSZKJKI-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 576.68, ALogP 6.4, HBA 7, HBD 2, PSA 117.16, QED 0.22
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C)CC3)oc2c1
InChIKey: CGVUMXCDMQLGJR-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 2.19, HBA 7, HBD 1, PSA 112.65, QED 0.47
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: MSXHMFVLBIFBAU-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.68, ALogP 4.75, HBA 8, HBD 3, PSA 117.65, QED 0.3
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: TXHVACBUJFXMBD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.4, ALogP 7.79, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(C#N)cc2)cc1
InChIKey: QPMIGSFLWWFQKQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.55, ALogP 4.48, HBA 6, HBD 1, PSA 91.66, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LNKJWIBGYVFZJE-OPPVXMQOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1327.36
Compound (SMILES): C=C(c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)c1ccc2ccccc2c1
InChIKey: QVNJVIPSSHIWGP-BAHGYDIPSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.52, ALogP 2.79, HBA 6, HBD 4, PSA 90.15, QED 0.5
Compound (SMILES): OC(c1cn(Cc2ccccc2Cl)c2ccccc12)n1ccnc1
InChIKey: NGBVUYMHBOEJEJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 53.95 nM (pChEMBL 7.269999980926514)
Descriptors: MW 337.81, ALogP 4.08, HBA 4, HBD 1, PSA 42.98, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(OC)c3ccccc23)cc1
InChIKey: WJDAEOAUFJXBEK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.51, ALogP 3.83, HBA 6, HBD 2, PSA 101.93, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: VMQHOVDFWBZTMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): c1ccc(CN2CCC3(CCN(c4ccccc4)C3)C2)cc1
InChIKey: OWXJZEIXVQAIKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 292.43, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc4ccccc4c3)CC2)cc1
InChIKey: RCGMWCXCJULISX-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.58, ALogP 5.98, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(=O)(=O)C5CC5)c4)c3c2)cc1
InChIKey: KGZGNCINQNOVNJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 518.64, ALogP 4.28, HBA 6, HBD 3, PSA 108.36, QED 0.31
Compound (SMILES): CC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: LXTLJYQIGWTLHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.37, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2ncccc2c1
InChIKey: MIDJVIQFKRBNFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.38, ALogP 3.72, HBA 3, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: OPDIGEIKNHAPDL-WNOSKKOXSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.43, ALogP 1.6, HBA 4, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): CCCCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: VLJAAWPTYZNPTG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.45, ALogP 5.18, HBA 3, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): Cc1ncc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: ABUAQXZQVYHURY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.43, ALogP 4.02, HBA 4, HBD 1, PSA 81.76, QED 0.56
Compound (SMILES): c1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1
InChIKey: RXIMHDRSWLFVQS-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 4.7, HBA 3, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): CN([C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FMTMFDSMGDISKX-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 588.74, ALogP -0.1, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCCC(=O)Nc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c(OC)cc34)c(F)c1)c(C)n2C
InChIKey: JYSRAVKFFOQFCG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 883.93, ALogP 6.88, HBA 12, HBD 3, PSA 200.15, QED 0.07
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-RLLPEYFOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): S=C(NCc1cccnc1)OCc1ccccc1
InChIKey: RGXNKIBFHMVLCT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.35, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)cc2-c2ccccc2)c1
InChIKey: IESMYEKNKXMCNZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.26, HBA 2, HBD 0, PSA 36.17, QED 0.52
Compound (SMILES): Oc1cc(OCc2ccccc2F)ccc1CNc1ccccc1
InChIKey: IIGVCJGTQQBLFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc(Br)ccc21
InChIKey: OKWFNSLITOYFEC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.2, ALogP 2.88, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccnc2)n1
InChIKey: RTBLCOYCMIBPHL-OAHLLOKOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.49, ALogP 3.26, HBA 6, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc5ccccc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NPDRXUBJWINEQZ-NBCVKUGOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.56, ALogP 1.55, HBA 10, HBD 4, PSA 153.34, QED 0.27
Compound (SMILES): CC(=O)NCCNCc1cccc(Nc2nnc(-c3cccc(-c4cccc(-c5nnc(Nc6cccc(CNCCNC(C)=O)c6)o5)c4C)c3C)o2)c1
InChIKey: BYEDDMUMMVZXGX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 728.86, ALogP 6.01, HBA 12, HBD 6, PSA 184.16, QED 0.06
Compound (SMILES): CCCCCCOc1ccc(OCC(=O)C(C)n2nnc(CCC(=O)O)n2)cc1
InChIKey: LIIQBGPBNODXTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.86, HBA 8, HBD 1, PSA 116.43, QED 0.48
Compound (SMILES): CCCCCCOc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(N)=O)c1
InChIKey: ZUGYYQYONNTYHO-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 580.62, ALogP 4.04, HBA 9, HBD 3, PSA 169.63, QED 0.11
Compound (SMILES): C[C@@H](NCC1CN(c2ccc(C(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: YFPUSUKMAXPTSH-XPJVCIPQSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.53, ALogP 5.79, HBA 4, HBD 2, PSA 61.8, QED 0.4
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: VQAZMVUNBILJGW-ZSOIEALJSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 2.58, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): C#CCCCCCCCCCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: XVBCFWNSQCHPTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 3.773 nM (pChEMBL 8.420000076293945)
Descriptors: MW 507.76, ALogP 8.14, HBA 3, HBD 1, PSA 48.57, QED 0.15
Compound (SMILES): Cc1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1C
InChIKey: FCHMKXJWGBGPSF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.53, ALogP 5.06, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(F)c(Br)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: SIIRJQDLYVIPIM-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 44220 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.19, ALogP 2.99, HBA 6, HBD 2, PSA 120.9, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: CEOXXTVXVWGJAF-XKYIDLKSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 3408.95
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: BAOWXUDHYMECQF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.41, ALogP 4.87, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(-c3ccc4c(c3)OCO4)c2)[C@H]1c1ccccc1
InChIKey: IJWQNCDNGRURFR-DZUOILHNSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.53, ALogP 5.89, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): O=c1[nH]c2ccc(Cc3cc4ccccc4[nH]c3=O)cc2o1
InChIKey: DUHHLCXGJSGUCN-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of recombinant IL4I1 (unknown origin) assessed as reduction in H2O2 production preincubated for 4 hrs followed by Phe/Tyr/Trp addition measured after 120 mins by fluorescence based analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 292.29, ALogP 2.55, HBA 3, HBD 2, PSA 78.86, QED 0.6
Compound (SMILES): OCCNCc1ccc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: MDRGFJJOLVNHFL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.49, ALogP 4.07, HBA 5, HBD 2, PSA 61.28, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(F)c(NC(=O)C#Cc3ccccc3)c2)c1
InChIKey: XIGSSELZIPMFEM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 363.07 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.37, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1cc(C(=O)NC2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QOJWEFWRWSWNEK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.99, ALogP 4.91, HBA 8, HBD 4, PSA 125.47, QED 0.3
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)c(F)c1
InChIKey: HIMJLDRKJRPJBF-UUQOLVESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 5.62, HBA 5, HBD 2, PSA 89.07, QED 0.31
Compound (SMILES): CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCCC2(C)O
InChIKey: SUCVRXVMSSZOBN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by ATP addition measured after 45 mins by ELISA assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.55, ALogP 4.72, HBA 5, HBD 3, PSA 108.64, QED 0.61
Compound (SMILES): O=C(O)CCc1cccc(Oc2ccc(Oc3cccc4cnccc34)cc2C(F)(F)F)c1
InChIKey: YAXVYZJJXRQPCQ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.42, ALogP 6.86, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): Cn1nc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F
InChIKey: PKTKLQVFGBWHFA-GZMMTYOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.32, ALogP 3.27, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1F
InChIKey: LLQFABKGVDPVES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.48, ALogP 3.93, HBA 7, HBD 2, PSA 76.3, QED 0.5
Compound (SMILES): CS(=O)(=O)c1sc(OCC2CC(F)(F)C2)c2c1[C@H](O)C(F)(F)C2
InChIKey: BPQONHZWSZTHGY-VIFPVBQESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.38, ALogP 2.8, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: BPKAAGOKQHTKFV-YPLFIJBFSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 889.13, ALogP 8.61, HBA 10, HBD 4, PSA 183.94, QED 0.06
Compound (SMILES): OCCNCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: AMGRJTVLUPHBSM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.48, ALogP 3.47, HBA 6, HBD 2, PSA 74.17, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIKey: HOWGIASRFJITIE-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP in HEK293T cells incubated for 24 hrs by Promega Dual-Luciferase Reporter Assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.39, ALogP 4.34, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): Cn1ncc2cccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)c21
InChIKey: FFESRGFMLQEDRD-CHHVJCJISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 3.12, HBA 7, HBD 2, PSA 84.2, QED 0.53
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@](C)(O)C2)s1
InChIKey: BIQWDICZXSFGEP-XMHCIUCPSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): O=C1CCN(c2ccc(OCc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1
InChIKey: DOENTLHKBSYPJG-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.54, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccccn3)nn2)cc1
InChIKey: ULPWMVWYMWAIAZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 386.85, ALogP 4.36, HBA 6, HBD 0, PSA 60.9, QED 0.46
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(Cc2ccco2)C(=O)CC1c1ccc(Cl)cc1
InChIKey: KLOHEWCQJZVILZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.93, ALogP 5.48, HBA 5, HBD 0, PSA 68.98, QED 0.43
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4cccc(OC)c4)cs3)N=C2C)cc1
InChIKey: RGTXOGZCFVHKKL-YBFXNURJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.49, ALogP 4.41, HBA 7, HBD 0, PSA 81.09, QED 0.44
Compound (SMILES): O=C(CCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: NNXCJIILXKGLCX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.26
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1Cl)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: PONSBHSNGKVFRZ-XNTDXEJSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 477.05, ALogP 5.8, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: IHBJCKGDPMGZOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.45, ALogP 4.28, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): COc1ncc(-c2cn3c(C(=O)NCc4cn(CCCN5CCOCC5)nn4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PBNCOYNVYRPOTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 668.69, ALogP 2.12, HBA 13, HBD 2, PSA 170.76, QED 0.2
Compound (SMILES): CC(=O)c1ccn(-c2ccc(C(=O)Nc3cc(F)c(F)cc3C(=O)O)nn2)c1
InChIKey: OLOPHUZVOSINMY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 29930 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.31, ALogP 2.7, HBA 6, HBD 2, PSA 114.18, QED 0.65
Compound (SMILES): CC(C)c1nn(Cc2nnc(C3CCCC3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: ZOIDBCSEVYMOMO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.92, ALogP 4.58, HBA 8, HBD 0, PSA 78.22, QED 0.49
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O)s1
InChIKey: BVBXIFINCOAYML-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.81, ALogP 2.92, HBA 8, HBD 2, PSA 110.12, QED 0.67
Compound (SMILES): O=S(=O)(Oc1ccc(-n2cncn2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: HPSZQTYGEXTGDY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.54, ALogP 3.54, HBA 9, HBD 2, PSA 123.77, QED 0.38
Compound (SMILES): COc1ncccc1S(=O)(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: QGPOSDMEOIZDIW-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.33, ALogP 3.55, HBA 4, HBD 0, PSA 56.26, QED 0.85