lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)ccc1OC(F)F
InChIKey: XMSRWDLRELIAAE-WEZIJMHWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 794.68, ALogP 8.59, HBA 9, HBD 0, PSA 104.48, QED 0.08
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1CCNC1=O
InChIKey: XXHTXOAUVHFTLP-KRWDZBQOSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 401.39, ALogP 3.19, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CN[C@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Cc4nncn4C)c3)c2)C1
InChIKey: FGBMWTKHANJZHA-UZLBHIALSA-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 447.54, ALogP 2.24, HBA 7, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1Cl
InChIKey: XESDYSFEWULBLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.23, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cc1cccnc1C(NC(=O)c1cc2cccc(C)c2[nH]1)C1CC1
InChIKey: QXMZPTHMVZPHBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.41, ALogP 4.06, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCCN(CC4CCCC4)CC3)nc(=O)c2c1
InChIKey: LQXKPLJISRPJFN-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.59, ALogP 2.67, HBA 9, HBD 0, PSA 113.72, QED 0.49
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NC(C)(C)C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: QENKIXMARMDBGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.56, ALogP 6.14, HBA 9, HBD 2, PSA 125.11, QED 0.31
Compound (SMILES): O=C(O)[C@@H](CO)NCc1ccc(OCc2cccc(-c3ccccc3)c2C(F)(F)F)cc1OCc1ccc2nonc2c1
InChIKey: TZGHFPQLIVIUPY-HHHXNRCGSA-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 = 1384.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 593.56, ALogP 5.6, HBA 8, HBD 3, PSA 126.94, QED 0.17
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-BKTSAOQWSA-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 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C(F)(F)F)cc1N
InChIKey: DZICUHOFOOPVFM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 219.16, ALogP 2.07, HBA 3, HBD 1, PSA 52.32, QED 0.58
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3cnc(C#N)nc3)CC2)cc1
InChIKey: WVNLAQKHOHQTMB-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.44, ALogP 2.36, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2c(ccn2C)n1
InChIKey: XIEZMAUGHWKZDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.46, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIKey: AZCJARWALWIYCW-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.33, ALogP 4.3, HBA 3, HBD 0, PSA 45.91, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCn2cc(nn2)COc2cccc(c2)OCc2cn(nn2)CCSSCCOC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PKPPVRKPLWFXFM-SZNLTQICSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1754.18
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: YCGAMLBRDXJFJF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 411.46, ALogP 4.23, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): O=C(c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1)N1CCOCC1
InChIKey: XVLUQZHJYRGOQO-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 = 62.59 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.48, ALogP 2.52, HBA 8, HBD 3, PSA 104.3, QED 0.6
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cc(C)n(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: DCICBNJZIPJSJF-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.55, ALogP 2.99, HBA 11, HBD 3, PSA 138.16, QED 0.31
Compound (SMILES): CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N)nc2c1
InChIKey: MQJOELPKXRGLMJ-HSGBFHSBSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 1.56, HBA 9, HBD 4, PSA 139.34, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YJRJFQXQDZRLDE-POPBBVCPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 3758.37 nM (pChEMBL 5.420000076293945)
Descriptors: MW 991.2, ALogP -0.56, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): N=[S@@](=O)(c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1)C1CCC1
InChIKey: DLPFWHRZUHBXTB-QNGWXLTQSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.72, ALogP 4.01, HBA 7, HBD 4, PSA 139.66, QED 0.37
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: ALIKNKRWNNBGIT-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 455.37, ALogP 4.26, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): CC(Sc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: QMGVZGLYUYXZAW-UHFFFAOYSA-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 30 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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.44, ALogP 4.85, HBA 5, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Cc1cc(F)c(N2CCN(c3c(C)n[nH]c3C)CC2)cc1C(=O)O
InChIKey: BCOQZZSLRNJWFA-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.38, ALogP 2.5, HBA 4, HBD 2, PSA 72.46, QED 0.9
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: GHOCIVMLAZGKCO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 542.53, ALogP 5.19, HBA 4, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: XLVXAIVQZPBDIW-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 487.95, ALogP 4.89, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NCc1ccc(-c2ccccc2)cc1
InChIKey: QNINBMOJXAPEAU-HEVIKAOCSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 572.75, ALogP 6.18, HBA 3, HBD 4, PSA 86.02, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LZQHULIJRZDRDB-XBJFMILWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1556.82
Compound (SMILES): O=C(C(O)c1cccc2cccnc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: NHAPJLUJUJSIDQ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.53, ALogP 1.28, HBA 8, HBD 1, PSA 122.16, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: PHFICBPNNVFUMG-VMTJQXTBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1072.19
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: MDQRUFOIILWCQL-UHFFFAOYSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.55, ALogP 6.31, HBA 6, HBD 2, PSA 67.66, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: UCVMAMCBTMUEHG-PUHATCMVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 590, ALogP 3.6, HBA 6, HBD 3, PSA 130.15, QED 0.31
Compound (SMILES): C[C@@H](CN1CCC(c2n[nH]c3ccccc23)CC1)NC(=O)c1ccc(F)cc1
InChIKey: AKNKYCWOAJATMJ-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.47, ALogP 3.7, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@@H](C)C2)c1
InChIKey: MPMJIZSASZKOES-FQEVSTJZSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 543.69, ALogP 2.98, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)NO)ccc12
InChIKey: BEURLHPJFSVONQ-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 263.25, ALogP 1.29, HBA 5, HBD 2, PSA 88.77, QED 0.49
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C(C)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ADQJTHBSZROYBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 504.6, ALogP 4.77, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): Cn1cc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2nccn2C)cn1
InChIKey: RTXPRXHGHVQUIA-XMMPIXPASA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 448.53, ALogP 4.46, HBA 8, HBD 1, PSA 78.38, QED 0.42
Compound (SMILES): Cc1c(Nc2ncc3ccc(C4(C#N)CC45CC5)cc3n2)cnn1C1CCOCC1
InChIKey: LDOPDTHBQSPMNW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 400.49, ALogP 4.18, HBA 7, HBD 1, PSA 88.65, QED 0.71
Compound (SMILES): C[C@H]1Cn2ncc(N3CC(c4ccccc4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: LFEQMPLGYCXMOS-LBAUFKAWSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.47, ALogP 4.26, HBA 4, HBD 1, PSA 70.47, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nocc4C)COC3)c2)nc(C2CC2)n1
InChIKey: HKRBJBLHHFYFBE-UHFFFAOYSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 3.72, HBA 6, HBD 1, PSA 90.14, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1-c1ccn[nH]1
InChIKey: AQTRDFHPUZHMON-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.61, ALogP 4.6, HBA 6, HBD 4, PSA 106.17, QED 0.4
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(-c3ncco3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: CJIAUVFHUZYDFI-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 = 315.7 nM (pChEMBL 6.5)
Descriptors: MW 462.55, ALogP 3.95, HBA 8, HBD 3, PSA 116.41, QED 0.48
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncc(N(C)C)nc2c1
InChIKey: SCEMCQRCVZKEME-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 585.67, ALogP 3.99, HBA 11, HBD 1, PSA 138.8, QED 0.35
Compound (SMILES): CN(CCS(C)(=O)=O)c1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: YXHBJNCYPVRRNG-UWQCJCJPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 610.67, ALogP 2.12, HBA 13, HBD 2, PSA 163.51, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1Cl
InChIKey: IVQGPPMTJYASRY-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.79, ALogP 5, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)c(F)c1
InChIKey: OCQPYNZYCWMACM-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.57, ALogP 2.32, HBA 11, HBD 1, PSA 124.77, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: UDIOCBZOGRLYJE-CYBMUJFWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.43, ALogP 2.15, HBA 7, HBD 3, PSA 92.58, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2c(F)cc(NS(C)(=O)=O)cc2F)cc1
InChIKey: WCPYOTFKUUCNJW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.46, ALogP 3.56, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H]3CCOC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: ZOYCRCDJRGDOQX-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 562.64, ALogP 3.4, HBA 8, HBD 2, PSA 116.76, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)N(C)CC(=O)NC(C)(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: WBQNIFUERZUTDP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.63, ALogP 3.92, HBA 7, HBD 2, PSA 122.75, QED 0.4
Compound (SMILES): COc1cnc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)c(F)c1
InChIKey: VWRASBCGIZFJEJ-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 480.5, ALogP 1.7, HBA 11, HBD 1, PSA 128.43, QED 0.44
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LICSWPXPWADMLC-XKWNHLRGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2440.92
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCCOC)c4)nc32)c1
InChIKey: SRHREEZCKYAMCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.62, ALogP 5.12, HBA 9, HBD 2, PSA 120.26, QED 0.21
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCO
InChIKey: PRBPGGKYVDXDIK-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 362.47, ALogP 4.2, HBA 4, HBD 2, PSA 54.38, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@@H](C)N1
InChIKey: LWPPVRZWNRKLJH-OAGGEKHMSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H]6OCC[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: DOSZVQGWNOYMKR-IBVKSMDESA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 567.61, ALogP 4.12, HBA 7, HBD 0, PSA 72.72, QED 0.45
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)cc(C(F)(F)F)n2)c1
InChIKey: GHUNAAQKVCXMRF-CYBMUJFWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 447.46, ALogP 4.05, HBA 6, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): COC(=O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: WBAUTIBEYLLSFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.5, ALogP 3.63, HBA 6, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): Ic1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3)n2)cc1
InChIKey: FUKOBVLXZVSQKU-UHFFFAOYSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.38, ALogP 5.33, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CC(=C)C
InChIKey: GGLPOFNLJZZVAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 63.98 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.7, ALogP 5.53, HBA 9, HBD 3, PSA 99.58, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O
InChIKey: JEJOJVXORKVRDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.37, ALogP 3.45, HBA 3, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: ACSKKBUFBQGOCG-OTXMWOFZSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 3458.2
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: ZKZPHQPTGZBOHB-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 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 542.05, ALogP 4.66, HBA 12, HBD 0, PSA 120.86, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1nc(N)c2ccn([C@@H]3C[C@H](CCc4ccc5ccc(N)nc5c4)[C@@H](O)[C@H]3O)c2n1
InChIKey: YTPDDIGFUMUGCW-SKRQURTPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCNCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: MFJFOFIMXCEXDH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.67, ALogP 4.42, HBA 7, HBD 4, PSA 130.42, QED 0.21
Compound (SMILES): CC1=NO[C@@]2(C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@@H](c1ccc(-c3cccc(F)c3)cn1)[C@@H]2C
InChIKey: GZRYOEZXGNEQRI-FWYBQSBQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 408.47, ALogP 4.72, HBA 5, HBD 0, PSA 60.78, QED 0.67
Compound (SMILES): Cn1cnnc1[C@@H](F)[C@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YYNRHRAMEIFAOO-YLJYHZDGSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.38, ALogP 4.89, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): C[C@H](NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)N(C)C
InChIKey: MXDSGYFUHKGNKE-HLIUYOAVSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 429.49, ALogP 4.81, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): CC(=O)N1CCN(CC2(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC23CCCC3)C(=O)C1
InChIKey: RCVRCYJYGVFILF-IWPPFLRJSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.5, ALogP 1.79, HBA 4, HBD 1, PSA 81.16, QED 0.71
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(OC)cc2sc(C)nc12
InChIKey: NJWAIKXNUAFQBZ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.69, ALogP 2.53, HBA 9, HBD 1, PSA 110.3, QED 0.43
Compound (SMILES): COc1ccc2c(c1)N(CCCC#Cc1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: BDAIQDRMTRKUET-GOSISDBHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL assessed as dissociation constant by ITC assay
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 403.53, ALogP 4.42, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1F
InChIKey: SBHLSXMOPMFQEZ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: CPVGAEUHQZBYRI-VKPZIYMTSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 925.14, ALogP 7.55, HBA 11, HBD 3, PSA 179.04, QED 0.06
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCC1
InChIKey: XXLDSCWRJNBDQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.42, ALogP 3.34, HBA 3, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): Cn1c(NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: NWOAECXIDGTDTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.58, ALogP 4.57, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(C(F)(F)F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: ANBNTRMWCWBMRD-UZLBHIALSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 467.39, ALogP 3.04, HBA 3, HBD 4, PSA 94.22, QED 0.43
Compound (SMILES): CC(C)CN(c1ccccc1F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: PXGJZQHHEGLUTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 4217 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.56, ALogP 4.44, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): COC(=O)c1nc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: VSOSGZJMSRVWGW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.21, ALogP 2.73, HBA 5, HBD 1, PSA 78.35, QED 0.86
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@H]1C(=O)NC[C@@H]1O
InChIKey: CNYZYDUBGMRAFP-FXAWDEMLSA-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 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C3CCOCC3)ncnc12
InChIKey: PVIDWUBHBHHLSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.4, ALogP 3.75, HBA 5, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: QNPGHCSJGBZCIU-PZRXIHJQSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.63, ALogP 1.28, HBA 10, HBD 3, PSA 175.43, QED 0.15
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-NYOJXWEGSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: IIVCDBIBOGOXBU-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1020.2
Compound (SMILES): Nc1ccc(NC(=O)CCS)cc1
InChIKey: YUVFSYQGKZGTAA-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 196.28, ALogP 1.53, HBA 3, HBD 3, PSA 55.12, QED 0.51
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: LCXVRXUWGQXRMG-JTSJOTPCSA-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 528.65, ALogP 4.1, HBA 6, HBD 1, PSA 87.9, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)-n1c(nnc1[C@H]1CC[C@H](Oc3ccccn3)CC1)CC(O)C2
InChIKey: DDCXBLIOHUHHNV-KKLGJNPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCC(=O)NO)s2)c(OC)c1
InChIKey: TWQBOHAJCMVISD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of 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 measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 2.62, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: PDNHZNUDWLUQQC-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 629.72, ALogP 2.58, HBA 10, HBD 3, PSA 168.14, QED 0.35
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: MQCKGICMPDECTO-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 458.55, ALogP 3.89, HBA 8, HBD 1, PSA 82.96, QED 0.47
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: XBRIAAMJNJOJSE-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.63, ALogP 5.04, HBA 9, HBD 1, PSA 118.37, QED 0.36
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCC(=O)Nc5ccccc5N)cc34)C21
InChIKey: JUPLXFSJRZSPDY-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.57, ALogP 4.83, HBA 5, HBD 3, PSA 103.69, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)O)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: SEYISQYADBTEBR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.91, ALogP 4.74, HBA 8, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: MJGWIGHIQLEJMP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 507.12, ALogP 6.35, HBA 4, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: ZCHZOTXCLWRNTF-VJUOEERUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 2.96, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: RTVLFJXYETXJBN-JOCHJYFZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 554.66, ALogP 4.3, HBA 8, HBD 3, PSA 142.36, QED 0.29