lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: VCGZLNSADOXLAT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.72, ALogP 2.9, HBA 11, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(F)c2)ccn1
InChIKey: DBJWCTAEEGRBFM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.41, ALogP 4, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)c2c1
InChIKey: TUKVDCBPQTYVJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 490.49, ALogP 6.34, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1
InChIKey: WIXUXAFPTNJYDK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.5, ALogP 5.04, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCNC5)c4c3)c[nH]c2c1
InChIKey: IFSWTMGQKFVGAO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of full length N-terminal/C-terminal his-tagged human TDO expressed in Escherichia coli BL21 (DE3) assessed as N-formylkynurenine formation using L-tryptophan as substrate by UV2100 spectrophotometer analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.4, ALogP 3.19, HBA 4, HBD 2, PSA 58.53, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccc(C#N)cc2F)C1
InChIKey: LCEJFFCZTZUGMN-JGHKVMFLSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 455.49, ALogP 3.82, HBA 7, HBD 2, PSA 104.05, QED 0.72
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)c1F
InChIKey: ODBNPVHJJFSKDV-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 < 100 nM (pChEMBL 7)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: PEFUGZAQGNGEGI-FERBBOLQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.6, ALogP 2.98, HBA 8, HBD 2, PSA 115.15, QED 0.48
Compound (SMILES): Nc1c(F)cc(C(=O)NO)cc1F
InChIKey: VRXWGCHBIDOVEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 15797 nM (pChEMBL 4.800000190734863)
Descriptors: MW 188.13, ALogP 0.67, HBA 3, HBD 3, PSA 75.35, QED 0.34
Compound (SMILES): O=C(NCCOCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: BZFITLSVQQINKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccc(F)cc3)CCC[C@]12C
InChIKey: HIDQTJVUBATLJT-LKTCRAKLSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase reporter assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.61, ALogP 6.44, HBA 5, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CDWWJJWQOYAYJG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 16360 nM (pChEMBL 4.789999961853027)
Descriptors: MW 482.43, ALogP 5.95, HBA 3, HBD 2, PSA 61.02, QED 0.45
Compound (SMILES): COc1ccccc1S(=O)(=O)c1c(C)c(C(=O)O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
InChIKey: IPDSUNGPTLNIFE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.02, ALogP 5.38, HBA 6, HBD 1, PSA 94.83, QED 0.39
Compound (SMILES): Cc1c(NC(=O)CCN2CCCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: MYXIUGOEMLIFBN-ATVHPVEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.47, ALogP 3.77, HBA 3, HBD 3, PSA 77.23, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c(CCF)cc4cn3)CC2)cn1
InChIKey: JFRRVBJZIWDDRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant full length 6His-tagged PARP1 (unknown origin) incubated for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.48, ALogP 1.51, HBA 6, HBD 2, PSA 94.22, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-c2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[nH]2)c1
InChIKey: YPLRLUDZZUOMEB-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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.5, ALogP 4.22, HBA 5, HBD 1, PSA 81.28, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: UCXPEHDKCCSFHM-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 428.24, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
InChIKey: PGZZRJUUOMKIPV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.47, ALogP 2.11, HBA 8, HBD 2, PSA 118.03, QED 0.47
Compound (SMILES): CN(CCCN)Cc1coc2cc(-c3cccc([N+](=O)[O-])c3)c(-c3ccc(C#N)cc3)cc12
InChIKey: AMRXYQWAYBWYCX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.5, ALogP 5.33, HBA 6, HBD 1, PSA 109.33, QED 0.29
Compound (SMILES): Cc1ccc(Cc2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)cc1
InChIKey: SLCDDOQNUXEIAF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 411.93, ALogP 5.82, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): COc1ccc(N)c(C(O)CCNC(=N)c2ccccc2)c1
InChIKey: GJQFITIELLSYLT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal His-tagged human recombinant iNOS expressed in Escherichia coli assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 30 min by ELISA
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.37, ALogP 2.32, HBA 4, HBD 4, PSA 91.36, QED 0.37
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIKey: DHHHWNIYZULCAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: CKHJKNONKYKGBK-XGNJWNESSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.7, ALogP 5.13, HBA 5, HBD 2, PSA 105.23, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc1)CC2
InChIKey: VRTFKLRXTIGBHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 599.74, ALogP 7.07, HBA 7, HBD 2, PSA 88.61, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: APFPMBCRUQDCQZ-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.74, ALogP 6.38, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5c[nH]cn5)CC4)C3=O)c(=O)oc2c1
InChIKey: RSEDTPABRZYZKU-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 520.59, ALogP 2.44, HBA 7, HBD 2, PSA 131.85, QED 0.36
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCN(C(N)=O)CC1
InChIKey: VLDDACLNODSMHH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.99, ALogP 4.65, HBA 5, HBD 1, PSA 77.26, QED 0.56
Compound (SMILES): COC(=O)CCCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIKey: VRKGHNSJGKKFFV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 439.42, ALogP 4.04, HBA 8, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): CC(C)c1ccc(Sc2ccc3c4c(cccc24)C(=O)C(C#N)=C3C#N)cc1
InChIKey: HPRQIPIGZMJXAY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.47, ALogP 6.11, HBA 4, HBD 0, PSA 64.65, QED 0.55
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIKey: QCRLRBSKQJIUTG-MPGHIAIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.52, ALogP 1.53, HBA 5, HBD 4, PSA 129.39, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2cc(CNc3ncnc4ccc(C#N)cc34)ccc2Cl)CC1
InChIKey: JSSYZKAZZDYQJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.9, ALogP 3.15, HBA 6, HBD 1, PSA 85.15, QED 0.7
Compound (SMILES): C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccccc3)CCC[C@]12C
InChIKey: DWFMUZPUTXAFRD-KWGQGYHHSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase reporter assay
Measurement: IC50 = 722.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.62, ALogP 6.31, HBA 5, HBD 1, PSA 63.83, QED 0.46
Compound (SMILES): CCc1ccc(OC)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BENPNMQMBNCKEA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 589.16, ALogP 6.32, HBA 7, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): Cc1ncccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: UPZLTPAKFRLZIT-OLZOCXBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1c[nH]cn1
InChIKey: SVOWCXKDGDALIF-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 403.41, ALogP 4.03, HBA 3, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): CC(=O)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.Cl
InChIKey: IKKCAJMPTVASKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.57, ALogP 3.74, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc5ccccc5c4)n3)cc1)CC2
InChIKey: MTBQAJFVSRHWHW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 670.77, ALogP 6.37, HBA 10, HBD 1, PSA 112.86, QED 0.17
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)c(C(=O)OC)c2)c1=O
InChIKey: YQEQJFRNJAHUTF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4cn[nH]c4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: HKBUZKKCXNSNBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 366.43, ALogP 4.68, HBA 4, HBD 2, PSA 75.18, QED 0.48
Compound (SMILES): CC(C)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
InChIKey: LPLPNJWCCCXUQU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 533.58, ALogP 2.78, HBA 10, HBD 0, PSA 117.79, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2F)cnc1N
InChIKey: LBLBTNIBKKNQAH-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.44, ALogP 3.56, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(-c3ccccc3)cc2)C(=O)NC1=O
InChIKey: HWWUVEVSUSYGLO-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.41, ALogP 3.84, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(/F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: MWPGLYCXWOQBRR-NUZAFHTASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 587.67, ALogP 4.76, HBA 6, HBD 2, PSA 114.46, QED 0.22
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccccc1
InChIKey: ASYFMSICPWIMEW-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.65, ALogP 7.77, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): COC(=O)c1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: JONHGTMVUGFFST-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.35, ALogP 1.73, HBA 5, HBD 1, PSA 81.86, QED 0.87
Compound (SMILES): NCCCCC1(C(=O)O)CCCCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: JLQXSHRZLZSFOX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.3, ALogP 2.17, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)n1ccc2cc(Br)cnc21
InChIKey: JXHOQRWYMRCARG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.22, ALogP 2.75, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIKey: BOCKXBZHZKJVAQ-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 = 182.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 360.44, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): Cc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: DOMHXDCTPFRMAY-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 378.41, ALogP 3.21, HBA 4, HBD 3, PSA 99.35, QED 0.5
Compound (SMILES): OB1OC(c2c[nH]c3ccc(Br)cc23)c2ccc(F)cc21
InChIKey: SFSNHGPNNVMFCP-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.96
Compound (SMILES): CCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AGQQCTCTRABOKI-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.52, ALogP 3.54, HBA 5, HBD 2, PSA 83.14, QED 0.6
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(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: LLQXVHKUPCVBIH-YFUOVJHYSA-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 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 944.2, ALogP 0.55, HBA 12, HBD 11, PSA 299.33, QED 0.04
Compound (SMILES): CC(=O)C(=O)O.CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1
InChIKey: SHWWPYKGKMUBLA-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 330.34
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC[C@H]2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-KRWDZBQOSA-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 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1
InChIKey: LILBWONNSUGTNM-QWHCGFSZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using (NH2-ARTK(me2)-QTARKSTGGKAPRKQKA-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by HRP-Coupled assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 292.36, ALogP 0.44, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)CNc2ccc3c(c2)N(CC[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@@H]2CC[C@H]21
InChIKey: PBDLLXGPPRBPCH-ACPCNFPYSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 613.26, ALogP 7.01, HBA 6, HBD 1, PSA 67.87, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(ccn3Cc3ccc(-c4ccoc4)cc3)c2)cc1
InChIKey: IVUQHZDKPIDMQL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.54, ALogP 7.91, HBA 2, HBD 0, PSA 18.07, QED 0.3
Compound (SMILES): CCCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: TZIFXJGSHAZRCB-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 501.63, ALogP 4.81, HBA 4, HBD 3, PSA 110.52, QED 0.28
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: ALYMUMFNDVNYFZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 369.42, ALogP 4.21, HBA 4, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): Nc1cc(C2CCNC34CCC(c5ccccc5)(CC3)[C@H](C4)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: PHAMDGKRYLAXHV-FHSOZRLXSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.68, ALogP 4.71, HBA 8, HBD 3, PSA 119.56, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: LEOMGWRMPHBALB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.41, ALogP 3.95, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): COc1ccccc1CC1=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N(c2ccccc2)C1=O
InChIKey: HIMQWCPKWNVAKR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.52, ALogP 2.82, HBA 6, HBD 2, PSA 118.8, QED 0.52
Compound (SMILES): CCCCc1oc2ccc(NC(=O)c3ccc(OC)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: PQBFYUSGPQXQBQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.81, ALogP 8.94, HBA 6, HBD 1, PSA 81.01, QED 0.08
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)Nc3cccc(S(N)(=O)=O)c3)cnn2c1C
InChIKey: ONRGSRZYJKDFNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.5, ALogP 1.67, HBA 8, HBD 3, PSA 140.71, QED 0.4
Compound (SMILES): CC(NC(=O)Nc1ccc(Oc2ncnc3cc(N(C)C)ccc23)cc1)c1nccs1
InChIKey: RMIYGQQPVHZBHI-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 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.53, ALogP 4.83, HBA 7, HBD 2, PSA 92.27, QED 0.45
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2nc3ccccc3s2)n1
InChIKey: DXJWGPDPKOTEAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.43, ALogP 3.78, HBA 7, HBD 1, PSA 85.59, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4F)c3=O)cc2)c2c(N)ncnc21
InChIKey: PKVZAVOIHKTALW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 570.6, ALogP 5, HBA 8, HBD 2, PSA 117.06, QED 0.3
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc(Br)cc1Br
InChIKey: BMHBJSCOTFPWCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1032.7 nM (pChEMBL 5.989999771118164)
Descriptors: MW 603.29, ALogP 5.43, HBA 7, HBD 1, PSA 82.45, QED 0.23
Compound (SMILES): COc1ccc2[se]n(-c3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)c(=O)c2c1
InChIKey: FYPJGHUYAYNBGP-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 497.41
Compound (SMILES): Clc1cccc(OC2CC3CCC(C2)N3)c1
InChIKey: CEJARUPLPSANRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human wild type SERT expressed in COS7 cells assessed as inhibition of [3H]5HT uptake measured for 40 hrs by scintillation counting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCCn1c(C(CC2CC2)N2C[C@@H](C)N[C@@H](C)C2)nc2ccccc2c1=O
InChIKey: GRFCZRNQISSJIO-NYTJIUQPSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.52, ALogP 2.57, HBA 6, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1cccc(C)c1Cn1cnc(N)c2ncnc1-2
InChIKey: FPBAYXAGJQQVGG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 253.31, ALogP 2.03, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): O=C1NCc2ccccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: AYLVQFCHCRRZRZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.44, ALogP 1.97, HBA 6, HBD 2, PSA 78.32, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: NZOSDYGJUIBTGI-NRFANRHFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.46, ALogP 3.4, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1
InChIKey: PLLYHHNSMIGLQK-UFUCKMQHSA-N
Target: Protein Wiz (SINGLE PROTEIN), Homo sapiens
UniProt: O95785
Assay: Induction of HiBit-tagged WIZ protein degradation expressed in HEK293T cells assessed as reduction in WIZ protein level incubated for 18 hrs by luminescence based assay
Measurement: AC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 555.6, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nnn(CCN)n3)cc2)cc1
InChIKey: DRMJFYFIKJYJRF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 295.35, ALogP 2.4, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): Cc1cc(OCc2cccc(C(=O)O)c2)ccc1Cl
InChIKey: KLUOTPNZRPEKCX-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 276.72, ALogP 3.93, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIKey: ZRYCUODJUIAJCI-ZDUSSCGKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 315.82, ALogP 3.05, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc([S+](C)[O-])n1
InChIKey: YERWTCHPEGGEOL-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 371.51, ALogP 2.83, HBA 6, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: XANNXNUNAWHKLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.57, ALogP 3.54, HBA 8, HBD 2, PSA 115.5, QED 0.18
Compound (SMILES): COC(=O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)c1
InChIKey: JHHFMOKNIKROPC-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 344.72, ALogP 4.72, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCOC(=O)c1cccc(-c2ccn(C)n2)c1
InChIKey: ZNYUQSOWLYOTMT-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 2.26, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): CN(c1ccncc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: VPJDUAGRGRUJTR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.41, ALogP 2.97, HBA 8, HBD 1, PSA 80.47, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: QVUUTKOJOSJTMT-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.47, ALogP 3.2, HBA 7, HBD 2, PSA 93.15, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C)c1
InChIKey: DDJOYDRGTDGUIE-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.53, ALogP 4.7, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(=O)C(C)(C)C)cc2)cc1
InChIKey: NCLBNIDAWQMBEB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 573.73, ALogP 6.37, HBA 8, HBD 1, PSA 99.64, QED 0.3
Compound (SMILES): N=C(N)NCCCCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: NCEXLSIQEDUPEZ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mp1 gp120 interaction with CD4 human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.19, ALogP 3.5, HBA 5, HBD 6, PSA 152.44, QED 0.09
Compound (SMILES): Clc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3Cl)[nH]2)[nH]1
InChIKey: QWJMOQKTDMMHRR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 323.69 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.34, ALogP 5.36, HBA 6, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: RNGNWQWOTNYIRL-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 604.69, ALogP 5.82, HBA 8, HBD 2, PSA 137.4, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1cccc(Cl)c1
InChIKey: FMBQUENBYUMUGG-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.9, ALogP 4.52, HBA 7, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=C(O)c1cccc(COc2ccc(F)cc2C(F)(F)F)c1
InChIKey: UIZAHXBNOKDENW-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 314.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-ROUUACIJSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: WGLCDWHJIWUMMY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 466.63, ALogP 5.3, HBA 3, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): Cc1nccc(N2CCc3cc(C4(C(=O)Nc5ccc(F)cc5)CCC4)ccc32)n1
InChIKey: OWPHIOVIJWGOPL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.47, ALogP 4.68, HBA 4, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): O=C(c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1)N1CCOCC1
InChIKey: XQBLEZWKILFATD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.52, ALogP 4.46, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(SC(C)C)cc3)o1)CC2
InChIKey: FVNGMNLMROTIHK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 437.56, ALogP 5.66, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ccc(COc3c(F)cccc3Cl)cc21
InChIKey: NMAVVDRCMGJZHM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at ROR-gammat (unknown origin) by dual FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.89, ALogP 5.83, HBA 3, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCn3cccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: WTRFBOQBQYBTBS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 702.3, ALogP 7.83, HBA 7, HBD 2, PSA 91.55, QED 0.1
Compound (SMILES): CCCN1C(=O)N(Cc2ccc(C(=O)NO)cc2)C(=O)C1Cc1ccccc1
InChIKey: DGZGTDNFFJVALJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 381.43, ALogP 2.59, HBA 4, HBD 2, PSA 89.95, QED 0.44