lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-CHKFEDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): Cc1cc(-c2cncnc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: IONOEVVPOBTCRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.45, ALogP 4.91, HBA 7, HBD 2, PSA 99.41, QED 0.5
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VOVBBWXBLASKMI-LRHNFOCQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1396.63
Compound (SMILES): CO/N=C1\CCCc2sc(Nc3cccc(CN4CCN(C(=O)C5CCCC5)CC4)c3C)nc21
InChIKey: UYQPNBDUXXTBPF-QUPMIFSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 481.67, ALogP 4.72, HBA 7, HBD 1, PSA 70.06, QED 0.61
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: RBASOWMUPXZCPX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 420.82, ALogP 4.76, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KQNPAYNKXSUGFT-IXZDDLHDSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 2321.83
Compound (SMILES): C[C@@H]1COc2ncc(F)cc2C23CC2CCN3c2ccn3ncc(c3n2)C(=O)N1
InChIKey: GWBVBLVGPBGBPS-BMTQXLHTSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.41, ALogP 1.9, HBA 7, HBD 1, PSA 84.65, QED 0.63
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)n1
InChIKey: IVZQYJJDOPRART-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 555.62, ALogP 3.96, HBA 7, HBD 3, PSA 124.52, QED 0.49
Compound (SMILES): CNc1cc(N2CCC(O)(CNc3ccc(CN4CCC(C)(C)CC4)cn3)CC2)ncn1
InChIKey: YUEBEIXDCFSDPS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.61, ALogP 2.98, HBA 8, HBD 3, PSA 89.44, QED 0.61
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2cccnc21
InChIKey: DIRJXVHFPSKLII-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.48, ALogP 2.71, HBA 8, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCCN2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIKey: GAIQWKNTIQLVRE-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.61, ALogP 5.06, HBA 7, HBD 0, PSA 91.58, QED 0.45
Compound (SMILES): O=C(NCC1(CO)CC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: PONHZHAZDGBYDH-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 4.71, HBA 2, HBD 3, PSA 65.12, QED 0.5
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(C#N)cc2)Sc2ccccc21
InChIKey: PICABRSYZXPFSI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.4, ALogP 3.84, HBA 4, HBD 0, PSA 61.17, QED 0.78
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(O)cc1
InChIKey: FEWMZSLBPULECY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.59, ALogP 3.62, HBA 9, HBD 3, PSA 121.51, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: OUZPGYINIIYVQJ-UWYSRRSDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1367.62
Compound (SMILES): c1ccc([C@]2(CCNCc3ccc4ccccc4c3)CCOC3(CCOC3)C2)nc1
InChIKey: ARBKLHQHKKFTLB-DCWQJPKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 174.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.54, ALogP 4.62, HBA 4, HBD 1, PSA 43.38, QED 0.61
Compound (SMILES): O=C1CCCCCCCCOC[C@@H](C(=O)NCc2cccc3ccccc23)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: MHEYMSNMIQKFIA-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.7, ALogP 3.2, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: VYXDVPIIPAZIGS-PBUKZNKTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 592.76, ALogP 4.05, HBA 6, HBD 2, PSA 94.88, QED 0.51
Compound (SMILES): CNC(=O)CCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: VPXUFRGMPIQLIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.44, ALogP 1.53, HBA 9, HBD 2, PSA 110.09, QED 0.58
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: YZOMKLATNSOMPD-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 668.53, ALogP 5.65, HBA 10, HBD 4, PSA 156.4, QED 0.1
Compound (SMILES): COc1cc(N(CC2CCCC2)C(=O)NCc2ccc3[nH]cnc3c2)ccc1OCCCCc1ccnc(N)c1
InChIKey: RHWPPCOWHBPSRV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.68, ALogP 5.86, HBA 6, HBD 3, PSA 118.39, QED 0.19
Compound (SMILES): Cc1nc(-c2ccccc2)cc(=O)n1CC1(O)CCN(C(=O)CCc2ccccc2)CC1
InChIKey: DATHJLQNPJUDST-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.54, ALogP 3.21, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccccc2C(=O)O)nc1C
InChIKey: NWUNBMFWSQDORR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 2.74, HBA 4, HBD 3, PSA 104.21, QED 0.81
Compound (SMILES): Nc1cc(-c2ccc3nccn3c2)cc(N)n1
InChIKey: QLPORDOIWOOPCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.25, ALogP 1.56, HBA 5, HBD 2, PSA 82.23, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(Oc2ccc(O)c(O)c2)c1
InChIKey: RKIDWAYZIIVKHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 600.7, ALogP 5.1, HBA 9, HBD 5, PSA 163.06, QED 0.05
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1
InChIKey: IUTSIFXUOSRFSY-IBGZPJMESA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 560.7, ALogP 3.48, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIKey: DGWJNQHPEZUJAH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.95, ALogP 4.33, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCNC2)n1
InChIKey: KNSBSRGFJRSYQO-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 507.56, ALogP 6.78, HBA 6, HBD 1, PSA 64.86, QED 0.31
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: PAZRMYRDSOCPQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.2, ALogP 4.57, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(OC(F)(F)F)n2)c1
InChIKey: YVZUEPYKHNHSFE-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 424.41, ALogP 3.61, HBA 8, HBD 1, PSA 94.82, QED 0.6
Compound (SMILES): CC(=O)N1CC(=O)N/C(=C\c2ccc(OCCCN3CCCCC3)cc2)C1=O
InChIKey: GSGWSENZBWLTMH-RGEXLXHISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 385.46, ALogP 1.79, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccco1
InChIKey: MSWFMEAKMSUXBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cc(Cl)cc(C(=O)O)c2o1
InChIKey: YZKSSMUQCVHHEA-VIFPVBQESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.78, ALogP 3.32, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: JMMFXMBFEIZQJX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.91, ALogP 4.9, HBA 7, HBD 3, PSA 104.44, QED 0.4
Compound (SMILES): Cc1ccc2nc3c4ccccc4c(NCCCCCCCC(=O)NO)nn3c(=O)c2c1
InChIKey: PTPYOCUPCYUHTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 433.51, ALogP 3.96, HBA 7, HBD 3, PSA 108.62, QED 0.12
Compound (SMILES): COc1ccc(CNc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nn3cccc23)c(OC)c1
InChIKey: DFWQHKMMOPESFD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.65, ALogP 5.49, HBA 9, HBD 3, PSA 115.8, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(cnn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: WVBOZPAZZRCIEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.43, ALogP 5.18, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(C)c(OC2CCC2)c1
InChIKey: PTXKVMALWQEULX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.68, ALogP 2.84, HBA 7, HBD 1, PSA 97.41, QED 0.5
Compound (SMILES): CC(CO)CN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: DJOLWWBENMZSKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 330.82, ALogP 3.34, HBA 4, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: MATIYCOFZLJOAI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.62, ALogP 3.63, HBA 9, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)CCc2ccccc2)cc(OC)c1O
InChIKey: CDBZHWPYXNRIIV-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.36, ALogP 3.62, HBA 4, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: LCK Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cn1cc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)cn1
InChIKey: HIDQBOZPFXFSBK-WKILWMFISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.45, ALogP 4.8, HBA 3, HBD 2, PSA 62.71, QED 0.47
Compound (SMILES): COc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIKey: LOHMGKJWMIIPRA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human hexa-His tagged MPS1 (515 to 795 residue) expressed in Escherichia coli BL2I-DE3 cells incubated for 4 hrs in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.53, ALogP 4.45, HBA 7, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
InChIKey: KTYYLZIEGHMVHI-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 945.95, ALogP 6.39, HBA 12, HBD 5, PSA 228.22, QED 0.03
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C(F)(F)F)c3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: MHQACLBBRGIGEI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 29.29 nM (pChEMBL 7.53000020980835)
Descriptors: MW 576.65, ALogP 6.96, HBA 10, HBD 0, PSA 90.15, QED 0.12
Compound (SMILES): CSc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: VATRPVZFYDKZHK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 290.37, ALogP 2.29, HBA 6, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)n3)cc2n1
InChIKey: GXIYKFWSYLTAGK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 431.89, ALogP 4.22, HBA 8, HBD 2, PSA 103.77, QED 0.43
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIKey: PKEQAMPOUXEJLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.62, ALogP 4.67, HBA 9, HBD 1, PSA 126.33, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: UCYYPBQGUCEYAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.49, ALogP 2.3, HBA 9, HBD 1, PSA 106.31, QED 0.49
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccccc5C(=O)Nc5ccccc5N)cc34)C21
InChIKey: DLWCNKJQJTVKPP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 561.62, ALogP 5.87, HBA 5, HBD 3, PSA 103.69, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2c1COC2
InChIKey: LTDZOUYQYINDNQ-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 using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 546.65, ALogP 4.28, HBA 9, HBD 1, PSA 120.68, QED 0.43
Compound (SMILES): O=C(c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1)N1CCNCC1
InChIKey: ALJJOHFLGPVYNL-YUDQIZAISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 604.67, ALogP 2.65, HBA 7, HBD 3, PSA 115.11, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: INRUWGYFDRFSHK-SMJDGYGBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3628.31
Compound (SMILES): Cc1c(/C=C/c2c(Cl)cc(CNC(C)(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CAPLZTQEZNFSJE-SOFGYWHQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.98, ALogP 6.2, HBA 5, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCN
InChIKey: HCQSVFUYLBYDAL-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 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.46, ALogP 3.78, HBA 4, HBD 2, PSA 60.17, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)C1
InChIKey: DDBCKVJQCJVMEN-XIJSCUBXSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 648.83, ALogP 4.01, HBA 6, HBD 4, PSA 153.36, QED 0.23
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cc(Cl)nc(Cl)c4)cc3F)n2)cc1
InChIKey: GLDGLBWNJRTARG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 469.28, ALogP 6.48, HBA 6, HBD 2, PSA 86.52, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C(F)(F)F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DLPATUQBJYDVLH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.63, ALogP 6.78, HBA 8, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2c[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: SPTVRHPXXVMTSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 5.72, HBA 2, HBD 2, PSA 74.72, QED 0.3
Compound (SMILES): CN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCC5CCNCC5)n4)cn3)CC2)CC1
InChIKey: PUVJFVDBXUHWTQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 133.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 561.66, ALogP 2.9, HBA 9, HBD 3, PSA 101.55, QED 0.47
Compound (SMILES): OC1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)noc3c2)C1
InChIKey: OKTOEFONTQAKGL-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1683.4 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.95, ALogP 5.23, HBA 7, HBD 2, PSA 79.99, QED 0.41
Compound (SMILES): Nc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)nn1S(=O)(=O)c1ccccc1
InChIKey: RPGRQTTVVIFASU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV NS2B-NS3 protease assessed as fluorescence emission using benzoyl-Nle-Lys-Arg-Arg-AMC as substrate preincubated with enzyme for 60 min followed by substrate addition and measured for 15 min by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.46, ALogP 3.59, HBA 7, HBD 1, PSA 104.28, QED 0.5
Compound (SMILES): Cl.O=C(CCc1cc[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJANPWCQZDVEBL-CHKFEDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nn3cccc23)CC1
InChIKey: OYEVRSQASWQZFH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 573.72, ALogP 5.67, HBA 9, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(-n3ccnc3)n2)C(=O)N1
InChIKey: WRHVEWAJOJYGJX-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 619.7, ALogP 1.03, HBA 10, HBD 2, PSA 155.83, QED 0.4
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3nccnc3c2)[C@@H](O)[C@H]1O
InChIKey: BQKDPWGUKDUVGT-CJODITQLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 390.45, ALogP 1.87, HBA 8, HBD 3, PSA 122.97, QED 0.49
Compound (SMILES): CC(C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: JQHSCZWGEPHUPK-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.59, ALogP 3.95, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COC(=O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PDWLKJVPQVBZOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 460.62, ALogP 6.6, HBA 5, HBD 2, PSA 71.45, QED 0.25
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3cccnc3)cc2o1
InChIKey: JALRPFVCXGCGNU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.25, ALogP 3.79, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)no1
InChIKey: PXLGXCHSVLXYDY-LZYBPNLTSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.42, ALogP 3.48, HBA 7, HBD 2, PSA 110.53, QED 0.62
Compound (SMILES): NC/C=C\CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: CRXFBKUIHWNRJC-VNBKXDDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.51, ALogP 2.39, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C2(CCCCC2)C1
InChIKey: QNWIAEHNUJSMBE-SMQAERNASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 616.85, ALogP 5.08, HBA 6, HBD 2, PSA 94.88, QED 0.45
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: CWXFJRYSAIKEBN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 337.47, ALogP 1.26, HBA 3, HBD 5, PSA 134.21, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: AUNBLSXDYPXYAV-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 543.69, ALogP 2.98, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc1
InChIKey: VGHHWYLVZKNMAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(F)o2)cc1
InChIKey: FVDZHUYBIMMMDC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.24, ALogP 2.63, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CC(C)(C)NS3(=O)=O)n2)c1
InChIKey: WMWAPZMXZNHBPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 13.68 nM (pChEMBL 7.860000133514404)
Descriptors: MW 499.62, ALogP 2.87, HBA 9, HBD 2, PSA 113.75, QED 0.4
Compound (SMILES): O=C(NC[C@H](O)C(F)(F)F)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WWABVGLZRBMACQ-FNFWKMNBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.43, ALogP 4.97, HBA 2, HBD 4, PSA 77.15, QED 0.37
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CC4(CC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UCAGSACZTBBLGX-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.54, ALogP 3.39, HBA 5, HBD 3, PSA 91.29, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(OC2CCOCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: PXCRSWUWOIBRAJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 514.5, ALogP 5.19, HBA 5, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cc1ccccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: JDTFYUQQXUPFDM-GMCHKSTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 541.7, ALogP 3.98, HBA 6, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc32)c1C
InChIKey: VDQRWDZDWQLURQ-QNGOZBTKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 561.69, ALogP 5.13, HBA 6, HBD 5, PSA 144.39, QED 0.23
Compound (SMILES): CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: CMHASOWHQQWADJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.66, ALogP 5.04, HBA 5, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)no3)cc2)NC1=O
InChIKey: PTUARWNJOPGHOC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.49, ALogP 4.26, HBA 8, HBD 4, PSA 143.3, QED 0.46
Compound (SMILES): CC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N(C)C)cc3C2=O)n1
InChIKey: MALYJVFAHYCCAV-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human full length recombinant HPK1 using 5FAM-AKRRRLSSLRACOOH as substrate preincubated for 20 mins and measured for 60 mins by microfluidic mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.53, ALogP 3.26, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): CC(C)C(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PWTKMHKNHXDJIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 262.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.56, ALogP 5.02, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC1=C(C(=O)NCc2cn(C)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TUEMCTFTVJXVEJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(N)c(Oc3ccccc3OC)c(Cl)n2)cc1
InChIKey: ZBBKVRMNTFQDHZ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.8, ALogP 4.19, HBA 6, HBD 1, PSA 79.49, QED 0.69
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: YDVOMGUJIPYTCF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.78, ALogP 3.54, HBA 10, HBD 1, PSA 77.82, QED 0.38
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: LSRZSDKWRMQECX-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 394.95, ALogP 5.27, HBA 4, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(C)(=O)=O)C3)cc2)nc2c1COC2
InChIKey: OBGYRSRRRZXAML-GQCTYLIASA-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 using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 560.68, ALogP 4.71, HBA 9, HBD 2, PSA 129.47, QED 0.38
Compound (SMILES): CC(C)(C#N)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: YQYONZKUVXFHDI-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.44, ALogP 5.79, HBA 4, HBD 0, PSA 66.22, QED 0.44
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2=O
InChIKey: QEQJJZIJNRYPBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.62, ALogP 4.55, HBA 6, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): CCN(CC)CC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(C(N)=O)c1
InChIKey: MRVGXZDCVDZJBZ-QAQDUYKDSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.47, ALogP 2.19, HBA 4, HBD 3, PSA 78.59, QED 0.69