lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: UXZHKRXZCXSKGC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.45, ALogP 7.85, HBA 5, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)[nH]3)c1S2
InChIKey: VLHOFEKDBPRRKV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.51, ALogP 3.94, HBA 5, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCCOCCOCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1
InChIKey: UVJZKHRNSISZEZ-QOCICEDNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1093.31
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIKey: KDUPOZXXJNAMJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.57, ALogP 5.2, HBA 5, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: BHAKJAAUUOLOMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.24, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C(C[C@H]1CC[C@@H](c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: LLEWXHXSCAAZRI-WOVMCDHWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.86, ALogP 5.64, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)cnc32)cs1
InChIKey: AJMFKZZQEDNOJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NCC(=O)O)CC3)cc12
InChIKey: HUXIUBXCPRIWRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.43, ALogP 3.99, HBA 4, HBD 3, PSA 87.24, QED 0.59
Compound (SMILES): COc1ccccc1-c1cn(Cc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: IPZHAFBNGVCHBW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.57, ALogP 7.88, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): Cc1nc2c3cc(-c4ccnc5[nH]ccc45)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: ONLWSDCGZVNHLU-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.77, ALogP 3.08, HBA 5, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1ccccc1C(F)(F)F)[C@@H]23
InChIKey: KATVWZSSUSJQBN-NLEAXPPASA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.52, ALogP 5.6, HBA 2, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1cc2c(C3CCCCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: ZOAYFESEDXLBJX-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.57, ALogP 3.5, HBA 5, HBD 3, PSA 87.04, QED 0.69
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(I)cc2)cc1
InChIKey: MSKBOECLNVJRSW-YYDJUVGSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 580.21, ALogP 6.59, HBA 2, HBD 0, PSA 24.83, QED 0.33
Compound (SMILES): COc1cc(CNC(=O)CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccn1
InChIKey: REJJQNQSWRYGAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 561.17, ALogP 7.75, HBA 5, HBD 2, PSA 76.14, QED 0.17
Compound (SMILES): COC(=O)c1c(C)cc(OCCCCCCCCCCCCCC[n+]2ccc(/C=C/c3cc4c5c(c3O)CCCN5CCC4)cc2)cc1O.[Br-]
InChIKey: RAPCGYQWZJLZKS-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 669.93, ALogP 9.11, HBA 6, HBD 2, PSA 83.11, QED 0.08
Compound (SMILES): N=C(N)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCN)C(N)=O
InChIKey: HFNDZCHWNZIJBF-RTOKGZNSSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 681.84, ALogP 1.95, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): COc1cnc(NC(=O)C2=C(c3ccc(C)cc3)C[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cn1
InChIKey: WFOMODSSKPMREJ-MHZLTWQESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 608.54, ALogP 5.88, HBA 6, HBD 2, PSA 102.44, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCC(O)CC5)cc4)nc23)c1
InChIKey: ALPFCWGUOITKJF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.63, ALogP 4.43, HBA 8, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n(N)c23)CC1
InChIKey: INKDZSPIYOOQND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.54, ALogP 3.14, HBA 7, HBD 2, PSA 120.88, QED 0.33
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@@H](Oc3ccnc4ccccc34)C[C@@H]21
InChIKey: UAXPPQPDGOMVPD-DLUQMEGRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.94, ALogP 5.5, HBA 3, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIKey: WJDDMRWCOJKLGZ-FXAWDEMLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 386.4, ALogP 3.21, HBA 6, HBD 1, PSA 61.2, QED 0.68
Compound (SMILES): CNC(=O)C(C1COC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: OOZFHZXQBWPRPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.57, ALogP 2.73, HBA 5, HBD 1, PSA 80.64, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(Oc3ccccc3)c2)cc1
InChIKey: NHTYHPQFCZOQIM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.6, ALogP 4.72, HBA 8, HBD 2, PSA 137.4, QED 0.29
Compound (SMILES): O=C(c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)N1CCCC(O)C1
InChIKey: CCINXCHBCHLSHI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.82, ALogP 4.53, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: YNDHIGUWSXZCOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.36, ALogP 4.69, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccnc(C2(C#N)CC2)c1
InChIKey: JVPPSQZUAYRQHY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.58, ALogP 3.68, HBA 9, HBD 2, PSA 113.45, QED 0.45
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UYSRQULNVDMVNE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 714.73, ALogP 5.35, HBA 12, HBD 0, PSA 152.29, QED 0.08
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccccc4F)c3n2)cc1)N1CCNCC1
InChIKey: MPPXSFJSYUBDSD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.47, ALogP 3.62, HBA 6, HBD 2, PSA 83.04, QED 0.52
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIKey: GUKGXKSRWFCHRJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 528.63, ALogP 4.72, HBA 5, HBD 2, PSA 81.98, QED 0.38
Compound (SMILES): Cc1nc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)n[nH]1
InChIKey: VSKZQVZHAQZWNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 3.25, HBA 4, HBD 3, PSA 99.35, QED 0.62
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: BTRULKZXFJYKNF-YYDJUVGSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.3, ALogP 6.12, HBA 2, HBD 0, PSA 24.83, QED 0.43
Compound (SMILES): OCc1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: UBAHAMNEQLXSGD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.15, ALogP 4.06, HBA 2, HBD 1, PSA 29.46, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2ccc(Br)cc2)cc1
InChIKey: JSHDAHNLAUJLIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 464.32, ALogP 4.43, HBA 6, HBD 3, PSA 92.07, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: QKKBSOSQRWZNTN-PBYQXAPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 718.63, ALogP 8.1, HBA 7, HBD 1, PSA 105.09, QED 0.18
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ORJVECFOFDNLOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.5, ALogP 4.09, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: IXABEHPMEDDCEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3951 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.94, ALogP 1.74, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIKey: NLZBCQHSXYNGSD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.56, ALogP 3.95, HBA 8, HBD 2, PSA 89.66, QED 0.44
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)C3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: KHOIPUORMKAOKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 616.62, ALogP 4.38, HBA 9, HBD 1, PSA 128.42, QED 0.33
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4C(=O)C4CC4)c3)ncc2F)cn1
InChIKey: TUVNSMRKMHTDEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.43, ALogP 4.14, HBA 8, HBD 1, PSA 101.42, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(F)=C2CCN(C3CC3)CC2)n1)c1c(F)cc(F)cc1F
InChIKey: XIUXRPXVQMOGIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 570.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.4, ALogP 4.69, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: NACDNYRCONOWLY-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 325.29, ALogP 4.03, HBA 3, HBD 0, PSA 52.37, QED 0.44
Compound (SMILES): CCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: IGCIUPACVJVAFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 2559 nM (pChEMBL 5.590000152587891)
Descriptors: MW 331.46, ALogP 5.41, HBA 2, HBD 0, PSA 22, QED 0.59
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1Br
InChIKey: RSPWYXKQBBLGFS-GGYWPGCISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 612.62, ALogP 7.85, HBA 6, HBD 2, PSA 80.32, QED 0.17
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCOc3cccc2c3)cc1OC
InChIKey: MXQVEDVUWHACDP-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 729.91, ALogP 8.23, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C4CC4)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: AUCSUNQIFQQFCJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.46, ALogP 3.48, HBA 7, HBD 1, PSA 73.56, QED 0.72
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FCLAPPVIQDLYBA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 604.69, ALogP 4.54, HBA 10, HBD 2, PSA 149.71, QED 0.25
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN(CC)CC)c(I)c1
InChIKey: QERMTHBSUMXFGS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 659.35, ALogP 7.33, HBA 4, HBD 0, PSA 42.68, QED 0.12
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccn3S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: IKMRHWBCXJOAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.96, ALogP 3.83, HBA 6, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCC2CC2)[C@H]1NC(C)=O
InChIKey: KSIDIAWHCOGTAM-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 4111 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.49, ALogP 1.06, HBA 5, HBD 5, PSA 128.79, QED 0.35
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@@H](NC(=O)c2ccc3nc(-c4cccc(F)c4)cn3c2)CO1
InChIKey: UCGJORDSSNBLIE-MJGOQNOKSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.45, ALogP 3.19, HBA 5, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: SFHGWIDWRUOFBP-AZMQJGAOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2295.62
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: HJIZPSICVCGBRT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 411.55, ALogP 5.14, HBA 4, HBD 2, PSA 70.83, QED 0.49
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nn(C)cc3c21
InChIKey: ZQXIGSXDTKGTRB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 257.34, ALogP 2.13, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCCC(=O)NO)(C3)C2
InChIKey: BLGDOJXSHOVDCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.56, ALogP 4.48, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: TXESQLLDUQBSCB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.41, ALogP 5.07, HBA 5, HBD 2, PSA 85.37, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: GJQJCRWJAKRFMI-HNNXBMFYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.32, ALogP 2.58, HBA 3, HBD 4, PSA 102.42, QED 0.56
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KZIIFGMGKICFJK-FZPFXXBJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 646.73, ALogP 5.5, HBA 5, HBD 5, PSA 163.61, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1
InChIKey: KOQVSAGLGZWLGS-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 544.64, ALogP 4.25, HBA 9, HBD 2, PSA 120.75, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-URNDRGBWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: MXSOBKKFUKIPFM-LBIJLOKYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2144.44
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccn3)c(=O)oc2c1
InChIKey: UBFYLZBYODYNOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.22, HBA 4, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): Cc1cccn2c(-c3ccc(-c4ccc(F)cc4)s3)cnc12
InChIKey: TVHCULBWTMDICB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.38, ALogP 5.18, HBA 3, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cc3ccccc3[nH]2)cc1
InChIKey: MFNDDYMLLMUQAJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.53, ALogP 4.13, HBA 5, HBD 3, PSA 88.85, QED 0.44
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN(C)C)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: SYROHUHUKYGFIX-GMGLMYAJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.71, ALogP 5.99, HBA 5, HBD 3, PSA 73.16, QED 0.3
Compound (SMILES): CCNC(=O)c1ccc(OCCc2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: IKXMOELOCWDQQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 2.85, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3)c3ccccc23)ccc1F
InChIKey: FILYSNGGEXLHEI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.45, ALogP 5.14, HBA 3, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): COc1cc(C#N)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SJFBLVUEGQWIIO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.94, ALogP 4.24, HBA 7, HBD 0, PSA 97.87, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: KNMOJBOUNVLNMG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 22130 nM (pChEMBL 4.659999847412109)
Descriptors: MW 478.58, ALogP 5.46, HBA 7, HBD 2, PSA 98.72, QED 0.24
Compound (SMILES): CC(C)CCOc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: QJVPHEKTTRXQPL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 2759 nM (pChEMBL 5.559999942779541)
Descriptors: MW 327.38, ALogP 4.06, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIKey: CLUPBYKXRIWQCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-ADCLIZGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cc(C)ccc4nc3O)c2=O)cc(OC)c1OC
InChIKey: JAGXAWLKMJLULX-BRJLIKDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 493.55, ALogP 3.36, HBA 10, HBD 2, PSA 123.85, QED 0.3
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4c3)cc2)CC1
InChIKey: VDNGCTAWOOSJIU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 447.54, ALogP 4.78, HBA 5, HBD 1, PSA 76.52, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccco5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: CMJNWRXMGKHYFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 386.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.43, ALogP 5.32, HBA 9, HBD 4, PSA 154.48, QED 0.25
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2OC)nc(-c2cn(C)nn2)c1
InChIKey: IFBUMJLLHXVVLB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.41, ALogP 2.23, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: XCKXCNDHICKZGW-HNNXBMFYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.82, ALogP 3.39, HBA 4, HBD 3, PSA 118.72, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: JHQNMEFOMQRGGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 210.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.48, ALogP 0.94, HBA 5, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): O=Cc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)o1
InChIKey: HRKPJIFPOGBXOG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 359.81, ALogP 2.91, HBA 5, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): CNC(=O)c1ccc(CN(C)C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)nc1
InChIKey: APXIZGKRDYFKGR-LVBDODCMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 3.62, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): Cl.O=c1ccc2c(C(O)CNCCCc3cccc(C(F)(F)F)c3)ccc(O)c2[nH]1
InChIKey: LHFLQEPXLHAILZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.4, ALogP 3.51, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: GMTZLHADUFDDDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C2CC2)C1
InChIKey: FQBSOUPYAJQRQL-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.51, ALogP 2.78, HBA 8, HBD 1, PSA 93.76, QED 0.67
Compound (SMILES): Cc1ccnc2sc(C(=O)N3CCN(C(=O)c4[nH]nc5ccccc45)CC3)c(C)c12
InChIKey: GGDMGLPCUITIKX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 419.51, ALogP 3.39, HBA 5, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): N#Cc1ccc(-n2cc(CCCCN)nn2)cc1OCCN1CCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NBIRNKOJSRLGNY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 369.43, ALogP 0.82, HBA 7, HBD 2, PSA 122.09, QED 0.63
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCF)c4)c(=O)n3c2)c1
InChIKey: FPSKCFVGCLXOOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.57, ALogP 3.68, HBA 9, HBD 1, PSA 85.92, QED 0.34
Compound (SMILES): CC1CCC(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)CC1
InChIKey: YDIYZYXANZOZEV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.47, ALogP 5.44, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCOc1cccc2ccccc12
InChIKey: UGIRPCIVVCEJFA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.56, ALogP 8.92, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1ccccc1Cl
InChIKey: MDWJXGCAABFANI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.9, ALogP 4.52, HBA 7, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(N(C)C)nccn23)n1
InChIKey: UQBCQWAPUAUXQU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.64, HBA 7, HBD 0, PSA 59.21, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1CNC1CC12CCc1ccccc12
InChIKey: UNXZAGITEDCKMQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 358.28, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCOC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2C)cn1
InChIKey: FBIACWHNDCCCAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.61, ALogP 5.72, HBA 8, HBD 1, PSA 102.24, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: CRGSXILFVSBGQK-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.5, ALogP 4.35, HBA 6, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): CC(C)c1ccc(-n2nnc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)n2)cc1
InChIKey: WPGBLPRZWQNSSJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.45, ALogP 1.82, HBA 7, HBD 2, PSA 127.07, QED 0.62
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)CC1
InChIKey: QHSNOGOBQIARBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 4093 nM (pChEMBL 5.389999866485596)
Descriptors: MW 526.64, ALogP 4.03, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ALDBUKLHPUMTEA-VCMWBCQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2220.53
Compound (SMILES): O=C(O)c1cc(-c2ccc(NC(=O)C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: TVXPSZIXLUPJLV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 535.53, ALogP 5.26, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(NC12CC3CC(CC1C3)C2)c1nn(-c2ccc(F)cc2F)c2c1CC1CCC2O1
InChIKey: NZCAEXQYKDXJFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 425.48, ALogP 4.24, HBA 4, HBD 1, PSA 56.15, QED 0.8