lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)N(S(=O)(=O)N(C)Cc2ccccc2)CCC3)CC1
InChIKey: NUDNYBZKAJOXCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.59, ALogP 2.48, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CQIIFVMTITZVCK-IMSOBHKASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1122.36
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)ncc1CO
InChIKey: JSQHPJIMRXIQSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 587.65, ALogP 7.01, HBA 7, HBD 2, PSA 94.3, QED 0.23
Compound (SMILES): COc1ccnc2c(-c3cccc(O)c3C)c(N)c(C(N)=O)cc12
InChIKey: REXBBSGXLQCXCZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 323.35, ALogP 2.61, HBA 5, HBD 3, PSA 111.46, QED 0.64
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(N2Cc3ccccc3S2(=O)=O)c1
InChIKey: YPMVSRRUKMPBAK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.35, ALogP 4.71, HBA 5, HBD 0, PSA 72.27, QED 0.42
Compound (SMILES): Nc1cccc(Sc2ccc3nc(N4CCCC(N)CC4)sc3n2)c1Cl
InChIKey: WQRAZYXZFJXICC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 372.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.98, ALogP 4.4, HBA 7, HBD 2, PSA 81.06, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)ncc1CO
InChIKey: SXORXGQNFWQXNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.67, ALogP 5.09, HBA 8, HBD 3, PSA 137.39, QED 0.26
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cn2)ncn1
InChIKey: DEQVZQKZVLKBPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 660.69, ALogP 5.36, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCOCC5)cn4)ncc3F)cc1O2
InChIKey: AVDCZOQIZNRFBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 532.58, ALogP 3.6, HBA 9, HBD 1, PSA 109.78, QED 0.54
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: KHLIZCOKEBVKOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 299.37, ALogP 3.49, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): CCCc1nc(CC)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CUJTZAHUAZABDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.66, ALogP 7.62, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CC1COCC(C)N1S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIKey: BHXKEPKMFNMXFD-LYBHJNIJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.97, ALogP 2.92, HBA 6, HBD 2, PSA 108.3, QED 0.66
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(F)cc(C3CC3)cc2o1
InChIKey: XXKOKQRJJNVVBF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.48, ALogP 5.24, HBA 4, HBD 1, PSA 76.38, QED 0.47
Compound (SMILES): Cc1cc(C)cc(/N=N/c2cccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c2)c1
InChIKey: KIPQSZPKNXOJRC-ZCYPFXIWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins with compound prepared under dark condition followed by substrate addition and measured after 12 hrs by fluorescence plate reader analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 726.94, ALogP 7.16, HBA 7, HBD 4, PSA 161.95, QED 0.09
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCl)C1
InChIKey: BCYQQNGYLQGVGY-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to N-terminal 6His-tagged human BTK (387 to 659 residues) extracted from Trichoplusia ni cell incubated for 2 hrs by LC/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.94, ALogP 4.27, HBA 7, HBD 1, PSA 99.16, QED 0.44
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)cc2)c[nH]1
InChIKey: XWTFHYVOPDJVCV-IAGOWNOFSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 332.41, ALogP 3.08, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): N#Cc1ncc(NC(=O)Cc2c[nH]c3ccccc23)cn1
InChIKey: XYXRORFGRWZAOE-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 277.29, ALogP 2.01, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)c(Cl)c3)n2)cc1
InChIKey: NWQBIUAIZRAAOI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.82, ALogP 5.41, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CCSc1nc2ccc(NC(=O)NC(c3cc(C)ccn3)C3CC3)cc2o1
InChIKey: ZCWHKTLYQRLAIS-UHFFFAOYSA-N
Target: Sensor protein VraS (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: Q99SZ7
Assay: Inhibition of GST tagged VraS ATPase activity in vancomycin-intermediate resistant Staphylococcus aureus by kinase-coupled assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.49, ALogP 4.92, HBA 5, HBD 2, PSA 80.05, QED 0.59
Compound (SMILES): Cc1cnccc1[C@H](C)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: NSCLCDKHGSXWLF-CMPLNLGQSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 299.32, ALogP 2.13, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(C)c1.O=C(O)C(=O)O
InChIKey: BQRMZYUZKZEGOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cccc(-c2ccc(CN3CCOCC3)cc2)n1
InChIKey: BSCAZFLIINUUAC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 302.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.52, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(F)cc2OC1
InChIKey: OQIUBBLCWUHZFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YGBGAOZDOXNVRS-NXUCNJKMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Inhibition of NTSR1 (unknown origin)
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 770.98, ALogP -0.15, HBA 9, HBD 10, PSA 273.96, QED 0.08
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)NCO)cc3)CC2)ncc1CO
InChIKey: UPACUEKULMSUKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.7, ALogP 4.67, HBA 9, HBD 4, PSA 143.63, QED 0.19
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c(C)c1
InChIKey: CRFAKTQFGPAWCL-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.56, ALogP 4.77, HBA 6, HBD 1, PSA 80.1, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(Cl)nc32)c(F)c1
InChIKey: MWUTZZJXXIKYNC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 349.79, ALogP 3.34, HBA 4, HBD 2, PSA 65.46, QED 0.51
Compound (SMILES): Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1C(=O)NCCN1CC[C@@H](F)C1
InChIKey: IGTYEXMPMYGLTR-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.66, ALogP 3.37, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: OFWKHUWVFUURJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 13450 nM (pChEMBL 4.869999885559082)
Descriptors: MW 439.52, ALogP 5.34, HBA 4, HBD 3, PSA 88.05, QED 0.39
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccc(Cl)cn4)ncc32)cc1
InChIKey: WTUZOHJEMHLRNC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.36, ALogP 5.74, HBA 5, HBD 1, PSA 83.6, QED 0.34
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCCC4)[nH]3)oc12
InChIKey: FHSDHGZOFFIBKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.7, ALogP 8.4, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3cccc(C(N)=O)c3)no2)c(O[C@H]2CC[C@@H](O)CC2)c1
InChIKey: VEZLOSTYIMDMPO-KDURUIRLSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 449.51, ALogP 3.49, HBA 6, HBD 2, PSA 118.89, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)on1
InChIKey: VWWBCSUOXUEANH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.49, ALogP 3.72, HBA 7, HBD 3, PSA 123.14, QED 0.4
Compound (SMILES): Cn1nc(-c2cccnc2)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: NPFLVIHKJGIQRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 392.85, ALogP 4.33, HBA 5, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: LFPFALJJIGIMRZ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1979.24
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc(F)c(C(F)(F)F)c2)nc2occn12
InChIKey: AWDRKBUDJVVORJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 429.37, ALogP 4.65, HBA 4, HBD 1, PSA 59.54, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1NC1CCS(=O)(=O)C1
InChIKey: PIOPFRGKOMYGFX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 292.7, ALogP 0.64, HBA 7, HBD 1, PSA 115.09, QED 0.49
Compound (SMILES): O=C(O)c1csc(-c2c(Br)cccc2Br)n1
InChIKey: PUWWPSSLKBHBSS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.03, ALogP 4.03, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CCCCCOc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QWWXMGJMAIOCHG-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.54, ALogP 6.78, HBA 5, HBD 2, PSA 66.76, QED 0.24
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1Cl
InChIKey: PSZBJVMZAIRJPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): c1cc2cc(c1)OCCCNC1CCN(CC1)c1cccc3cnc(nc13)N2
InChIKey: RUUHEXOVGUBXBX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.48, ALogP 3.71, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)C1CC1
InChIKey: AANLLKGBGDYRQA-LHSAMUTISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 603.75, ALogP 3.72, HBA 7, HBD 3, PSA 140.63, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCc2cn(CCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)nn2)C(C)(C)C)cc1
InChIKey: LOOHDOVPOBVYKS-PZBUJYQLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1014.1
Compound (SMILES): c1cc(-c2cnn(CC3CC3)c2)c2cc(C3CCNCC3)[nH]c2n1
InChIKey: NLDYQHKBIFMHJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 879.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.43, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: ZQANKKKURRNXKC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.65, ALogP 5.63, HBA 7, HBD 3, PSA 83.87, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(Br)cccc43)C(=O)N2C2CC2)cc1
InChIKey: BQUHRGWTWYLZTD-RJVDGOOFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4994 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccccc2NCCCn2cncc2C)cc1
InChIKey: GHPJJIFASMLTMM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.48, ALogP 5.31, HBA 3, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): O=C(c1ccccn1)N1CCC(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CC1
InChIKey: IDMXQEHCHPZARP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) extracted from Escherichia coli BL21 assessed as dissociation constant incubated for 1 hrs by kinase binding assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 398.41, ALogP 3.17, HBA 4, HBD 0, PSA 65.87, QED 0.8
Compound (SMILES): CCC(CC)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: GXUJNCKAEGHTDF-CYBMUJFWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.34, ALogP 1.87, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc(F)c(F)c2)nc2occn12
InChIKey: KIRKJGRKYYTBHN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.37, ALogP 3.77, HBA 4, HBD 1, PSA 59.54, QED 0.59
Compound (SMILES): O=C(NCc1nn[nH]n1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: GSBRXLAWOMLTTJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.34, ALogP -0.01, HBA 8, HBD 3, PSA 135.02, QED 0.57
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(C)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LTQDESBONLBWNE-CMPUJJQDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 729.61, ALogP 4.25, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): CC(=O)N1N=C(c2ccc(S(N)(=O)=O)cc2)CC1c1c(Cl)cccc1Cl
InChIKey: YKOYFVFSTNPXRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 412.3, ALogP 3.34, HBA 4, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3c[nH]c4ncc(F)cc34)cc2s1
InChIKey: QUAAWAUAAWQLIV-GDBMZVCRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 30.62 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.46, ALogP 4.82, HBA 6, HBD 3, PSA 83.06, QED 0.46
Compound (SMILES): COC(=O)/C=C\C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: QEHLIVYTSIQCOG-ZLDMJUSRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.53, ALogP 3.14, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CCc3nnn[nH]3)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: GVUZSUGUPZTUIE-AXRKSZSQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP-1 accumulation assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 694.83, ALogP 2.94, HBA 12, HBD 3, PSA 170.91, QED 0.2
Compound (SMILES): C=CCC/C=C\C=C/CCCCCC[C@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1
InChIKey: SNBDLVZWQJBVDH-IIVLJKCWSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 420.59, ALogP 6, HBA 5, HBD 0, PSA 53.99, QED 0.11
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: RAQZQKAJLUWBCF-VWLOTQADSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): Cc1oc(-c2cc(Cl)cc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: MPPNPKBMZHUBCR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.9, ALogP 4.86, HBA 7, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CC(c3cccs3)C2)C1c1cccnc1
InChIKey: BYKNHVHAAZVMGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 449.54, ALogP 4.6, HBA 7, HBD 1, PSA 95.37, QED 0.62
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)C3CCCCC3)cc2)c2ccc3ccccc3c2N1
InChIKey: FERQYMLFOKQVKF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 463.56, ALogP 4.92, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): O=C(O)Cc1csc(Cc2ccccc2)n1
InChIKey: UJRCHAXRBQIJNK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.29, ALogP 2.36, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): C[C@H]1CCc2c1cc(C(=O)Nc1ccccc1)c1nncn21
InChIKey: FVGNJMHUJAAYKJ-NSHDSACASA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at C-terminal human AHR expressed in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 292.34, ALogP 3.03, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CCOC(=O)[C@@H](CO)NCc1cc(OC)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: OCWNEZOWMHXZEI-OAQYLSRUSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.51, ALogP 3.22, HBA 8, HBD 3, PSA 105.6, QED 0.42
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccc([N+](=O)[O-])cc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RNCHTVPGTWJYOV-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 767.92, ALogP 9.19, HBA 10, HBD 0, PSA 156.18, QED 0.11
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(Nc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FVPFVOTWDWZXQO-IDIMHKJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 173.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 574.72, ALogP 6.32, HBA 6, HBD 1, PSA 60.03, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(-c4ccccc4)no3)cc2)cn1
InChIKey: SAVMVMNHDOGGHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.52, ALogP 5.26, HBA 7, HBD 1, PSA 90.77, QED 0.36
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1
InChIKey: VOBBJBRTOAVNAU-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 543.65, ALogP 4.49, HBA 9, HBD 1, PSA 113.5, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: FHPKNJZEZVRYCM-PYDPXEANSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 3562.19
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)N2CCO[C@H](c3ccccc3)C2)N(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
InChIKey: UZVSNSUVZSMXOQ-IPVQETTRSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 693.71, ALogP 4.49, HBA 7, HBD 3, PSA 145.71, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](CN)NC[C@@H]2CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: FGBRKDUIGREJPH-BORKOYIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.62, ALogP 3.25, HBA 5, HBD 5, PSA 108.28, QED 0.33
Compound (SMILES): C[C@H](C(=O)Nc1ccc2ncsc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VILRDLOJPCRCLH-BQMMNWNPSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 541.72, ALogP 6.5, HBA 6, HBD 1, PSA 99.92, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: BKDVOCGDHAHKGZ-CXAGYDPISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.44, ALogP 1.95, HBA 5, HBD 2, PSA 91.56, QED 0.77
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)N2CCOCC2)cc2cccn12
InChIKey: ZOPUFYYETRUONA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of TRPM2 channel (unknown origin) in doxycycline-inducible human HEK-293T cells assessed as inhibition of ADPR activated current by measuring inhibition rate at +80 mV to -80 mV at 1 uM by whole-cell patch clamp electrophysiology relative to control
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.38, ALogP 2.64, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): CCCn1cc(-n2c(CC)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: UYPCGJFDKYHIAC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 464.5, ALogP 4.9, HBA 6, HBD 2, PSA 98.38, QED 0.39
Compound (SMILES): Nc1n[nH]c2ccc(-c3cccc4c3NC(=O)/C4=C\c3ccnc4ccccc34)cc12
InChIKey: SMGWTKNPGBOLEQ-UNOMPAQXSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 397.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.45, ALogP 4.85, HBA 4, HBD 3, PSA 96.69, QED 0.37
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCN=C=S)c1
InChIKey: ZODNLXPKWRFOGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of wistar rat brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by DTNB reagent based spectrophotometric Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 264.35, ALogP 2.78, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2cccc(C(CC(=O)O)CN3CC(C(F)(F)CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: QCGLCRJRYQWYLQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.63, ALogP 5, HBA 6, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C4CCCC4)CC3)cc2)ncc1Cl
InChIKey: HPMLCWQQUZAXSJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.08, ALogP 5.07, HBA 7, HBD 4, PSA 114.52, QED 0.33
Compound (SMILES): c1ccc(-c2cc(NCCCn3ccnc3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: DDGFQNBEQNZUQE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.48, ALogP 4.76, HBA 6, HBD 1, PSA 60.04, QED 0.4
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(N5CCC6(CC5)OCCO6)nc34)sc2c1
InChIKey: FFJBZARWNVRKGL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.99, ALogP 5.22, HBA 8, HBD 0, PSA 69.6, QED 0.4
Compound (SMILES): Nc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)nn1-c1ccccc1
InChIKey: REXXEHZLJBEASL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 16640 nM (pChEMBL 4.78000020980835)
Descriptors: MW 461.45, ALogP 5.87, HBA 4, HBD 3, PSA 88.73, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OC.Cl
InChIKey: UJLOJSDPAKKCLH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](CC)SC[C@@H](C(N)=O)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2COC(C)(C)CN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: IAHIXTNGAOCQDL-XTGBIJBWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Displacement of biotinylated peptide from C-terminal 6His-tagged human soluble TNFR1 (1 to 211 residues) extracted from Sf21 baculovirus expression system incubated for 90 mins by LanthaScreen Eu based TR-FRET binding assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 2173.87
Compound (SMILES): CCOC(=O)c1ccccc1N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: LTYSJYAEAAKDSK-WPDGFUPNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.26, ALogP 3.75, HBA 6, HBD 2, PSA 105.06, QED 0.18
Compound (SMILES): CCOc1ccc(/C=C/c2cccc(CN)c2)cc1OC
InChIKey: JOFCGDPWZKMPAP-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 2607 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.37, ALogP 3.72, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: PGFVOENQRBXDDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.41, ALogP 2.07, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): CCc1c(N2CCN(Cc3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: RCJGHCNQASRSBX-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 652.68, ALogP 3.65, HBA 11, HBD 2, PSA 130.12, QED 0.29
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIKey: RUEXVWACBQEGDZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.43, ALogP 6.76, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): Cc1ccc(N)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: IPOZUUFAJLPZRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 316.4, ALogP 4.15, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: AROORDUCCRFSHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.43, ALogP 4.27, HBA 5, HBD 3, PSA 96.25, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl
InChIKey: WPLDVLABMWJWCH-ORYMTKCHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human full length Pin1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 737.3, ALogP 2.2, HBA 7, HBD 6, PSA 202.81, QED 0.04
Compound (SMILES): Nc1c(C(=O)Nc2nccc3ccccc23)cccc1-c1ccc(CN2CCOCC2)cc1
InChIKey: PPYGNKUZSFMFBS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 323.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 438.53, ALogP 4.57, HBA 5, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Cc2c(-c3ccc(F)cc3)nc3ccc(C)nn23)c1
InChIKey: UQYBEOAUBUMERN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 390.42, ALogP 4.03, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCCO
InChIKey: OBCMMHUBLFHIMS-PKTZIBPZSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.51, ALogP 4.42, HBA 4, HBD 2, PSA 54.38, QED 0.56
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C5CCC(=O)CC5)c(C)cn4n3)n2)CC1
InChIKey: VXVGIJTZZIWCIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.52, ALogP 3.28, HBA 9, HBD 1, PSA 89.58, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: JNJGJROYELMPFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 16.97 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.39, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.67