lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: KBMXWRQHIYJAPJ-SBTVUUJFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1676.15
Compound (SMILES): COc1ccccc1C(=O)Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: LBIUFHZODARWDR-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.43, ALogP 3.07, HBA 8, HBD 2, PSA 102.67, QED 0.48
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)/C(=N\Nc4nc(-c5ccc(-c6ccccc6)cc5)cs4)c4ccccc4[N+](=O)[O-])c3C2=O)C(=O)N1
InChIKey: CWKAWUHTUGAXQR-VKWCIQKDSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Cereblon in human Flp293T cells transfected with BRD4(BD2)-GFP fusion protein and mCherry reporter assessed as inhibition of dBET6-induced BRD4(BD2) degradation after 5 hrs fluorescence based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 770.83, ALogP 5.61, HBA 12, HBD 4, PSA 205.1, QED 0.04
Compound (SMILES): Cc1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: SOXBKQLMGFCRFW-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.41, ALogP 3.54, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(F)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BODWOVLGSBVTDS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.48, ALogP 1.25, HBA 7, HBD 2, PSA 123.05, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
InChIKey: GAZFCMBOTHVCNP-MMXANPLTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 564.73, ALogP 6.04, HBA 7, HBD 2, PSA 96.17, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)C2CC2)cc1
InChIKey: XPEMJGOMDMKXIU-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 554.67, ALogP 2.98, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)c1
InChIKey: IDKWTYYGYCGKOT-WBKROQAHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1016.28
Compound (SMILES): O=c1c(-c2cnn(CC(F)(F)C(F)(F)F)c2)c(C(F)(F)F)nc2ccc(F)cn12
InChIKey: GKLIIBNZHOFAMP-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectrometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 430.23, ALogP 3.91, HBA 5, HBD 0, PSA 52.19, QED 0.59
Compound (SMILES): COC(=O)c1c[nH]c2cccc(Cl)c12
InChIKey: FCOPGKVFHCXUKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 209.63, ALogP 2.61, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccc3cccnc23)C1
InChIKey: QZPQRQJHSMSUIF-WNRNVDISSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.51, ALogP 1.57, HBA 5, HBD 1, PSA 81.67, QED 0.83
Compound (SMILES): COc1cc2c(NC3CCN(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: LZYFRBDZTMNLFR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 599.73, ALogP 5.88, HBA 9, HBD 3, PSA 112.33, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccs1
InChIKey: SVODCKBJAYKLJL-VQIMIIECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.49, ALogP 3.09, HBA 5, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1ccc(F)cc1
InChIKey: NSKQTMBVFNGYQX-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 364.42, ALogP 4.05, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C(Nc1cncc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BGSBLBSUQGBVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 4.12, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccncc5)s4)cnc3c2)cc1
InChIKey: PSIIWAWNSLFTBC-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.54, ALogP 5.2, HBA 6, HBD 0, PSA 64.33, QED 0.39
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccoc4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: RJCAFVHMEIIOQF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.61, ALogP 5.6, HBA 5, HBD 1, PSA 83.22, QED 0.41
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccn2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: RLTFNRHVYOETOJ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.35, ALogP 1.12, HBA 5, HBD 3, PSA 116.75, QED 0.5
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: CRLZGLXSANQWFT-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 = 1 nM (pChEMBL 9)
Descriptors: MW 504.02, ALogP 2.53, HBA 11, HBD 4, PSA 131.43, QED 0.36
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: BWHGWECHVVVANV-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.76, ALogP 6.79, HBA 2, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): O=C1COc2cnc(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIKey: PHVJZQQASHRYRF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.84, ALogP 3.14, HBA 5, HBD 1, PSA 80.76, QED 0.82
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: HEYSOLNBDTZSGL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 902.99, ALogP 8.99, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(c2cc(OC3CCN(S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
InChIKey: ZYPAPWHZBZNCJX-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 523.58, ALogP 3.01, HBA 8, HBD 0, PSA 105.17, QED 0.54
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: ZAYGWGKRPKRVAE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.91, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(C#N)cc1)C2
InChIKey: UTFRYHIBMXQGTR-VQFNDLOPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.48, ALogP 2.66, HBA 5, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JRFNPZUNHIANMN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 702.75, ALogP 6.61, HBA 7, HBD 3, PSA 142.47, QED 0.15
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: FKEMWSGVFNPMLM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 799.84, ALogP 3.35, HBA 13, HBD 4, PSA 231.11, QED 0.1
Compound (SMILES): Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NCc3ccccc3F)c(=O)oc12
InChIKey: RWYOGBOPPWOTRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.31, ALogP 2.78, HBA 6, HBD 2, PSA 122.68, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(CC2(c3ccccc3)NC(=O)N(Cc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: MRZJSRCEMGZTPE-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 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.56, ALogP 4.29, HBA 4, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): COc1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIKey: VMXBNZRPEUFXEH-QFBILLFUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.38, ALogP 3.2, HBA 5, HBD 1, PSA 51.97, QED 0.74
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1Cl
InChIKey: KZFCPCWAJRWAJU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.88, ALogP 5.4, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): OCC(CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: PSYHGHIXUWZMJA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 498, ALogP 4.57, HBA 8, HBD 4, PSA 95.87, QED 0.28
Compound (SMILES): C[C@H](Nc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: AQMFTBZXRYQWMV-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 27.05 nM (pChEMBL 7.570000171661377)
Descriptors: MW 516.03, ALogP 6.32, HBA 6, HBD 2, PSA 96.87, QED 0.25
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
InChIKey: ROMZBPLFSUOSKG-ZDLGFXPLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 318.25, ALogP 2.16, HBA 6, HBD 1, PSA 76.99, QED 0.38
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C(CF)CC5)nc3c2F)c2ccccc2c1
InChIKey: UFYKSLQATOYGLJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.66, ALogP 4.98, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccncc3)cc2[nH]1
InChIKey: CFJAZYHCODKCAA-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 334.42, ALogP 2.96, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CN(c1cccc2cccnc12)S(=O)(=O)c1cnc2ccsc2c1
InChIKey: LQTUYMXYSMGJHQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.44, ALogP 3.67, HBA 5, HBD 0, PSA 63.16, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCc1cn(CCCC(=O)NCCc3c[nH]c4ccccc34)nn1)C2
InChIKey: OCGOVZKWSYWPMO-DUDRRYTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 624.79, ALogP 4.46, HBA 8, HBD 3, PSA 117.53, QED 0.15
Compound (SMILES): CC(=O)N1CCc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MFEXYBHSQPMAMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.47, ALogP 3.49, HBA 5, HBD 2, PSA 103.78, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: JLEXBAAJPQPPTN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 348.27, ALogP 2.02, HBA 7, HBD 1, PSA 107.88, QED 0.56
Compound (SMILES): Cc1cnc2[nH]c3c(C4CC4)cccc3c2n1
InChIKey: IDHISQQOABKUKS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 223.28, ALogP 3.3, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: KYXOIMDLSYRGGJ-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.6, ALogP 5.33, HBA 4, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): COc1ccccc1C1CC1CNC/C=C/COc1ccc2c(c1)NC(=O)CC2
InChIKey: SRFNDHKXJPAPGT-SNAWJCMRSA-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 = 453.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.5, ALogP 3.91, HBA 4, HBD 2, PSA 59.59, QED 0.5
Compound (SMILES): CC(C)(Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: KNFIABKLMCSFAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.81, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN([C@H]4CC[C@H](C(=O)O)CC4)CC3)cc12
InChIKey: JQQQJMZBOAYKKR-UAPYVXQJSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.53, ALogP 5.11, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): O=C(/C=C/CCl)Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIKey: VXMKVKQBHFFHCH-ZZXKWVIFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 329.76, ALogP 4.1, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2cc(F)ccc12
InChIKey: OYUPOTCTMFJRIE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 449.5, ALogP 5.44, HBA 4, HBD 1, PSA 76.38, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 14.21 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: DVEPLLUYDPEYJT-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 300.34, ALogP 3.27, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: KRKQQBUPNGUMRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.34, ALogP 3.76, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: SGKQSSMGZUXLMP-IZZNHLLZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 444.62, ALogP 4.54, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC(Cc2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c(C(N)=O)n2N)CC1
InChIKey: IVKOTDQZUPICDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 473.54, ALogP 1.98, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(F)cc1)C1CCC2C(CCCN2C(=O)c2cccc(Cl)c2)C1
InChIKey: BFOQXJQFNLUAQC-XTIFALICSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.96, ALogP 5.77, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: QGOWENVUIOOWKC-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.84, ALogP 3.26, HBA 7, HBD 1, PSA 73.56, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4c[nH]cn4)c3)c(=O)oc2c1
InChIKey: WFSFODPKYFDLDK-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 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.56, ALogP 4.81, HBA 6, HBD 2, PSA 100.46, QED 0.34
Compound (SMILES): Oc1ccc(CNc2ccnc3c2C(c2ccc4c(c2)OCO4)NN3)cc1
InChIKey: LFRFQJZUGDKYEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.39, ALogP 3.15, HBA 7, HBD 4, PSA 87.67, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3sc(C(=O)NC4CCNCC4)cc3c2)cc1
InChIKey: WOWKHQIFZFLSEF-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.57, ALogP 5.35, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LHOISUZUXKIXKX-NOBXOAEOSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1437.69
Compound (SMILES): NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: NXKMWBRRZCFFBU-UMSFTDKQSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.69, ALogP 5.73, HBA 5, HBD 3, PSA 119.75, QED 0.16
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCc3ccc(C(=O)NO)cn3)c2cc1OC
InChIKey: DCNMWOJTQOUNTR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.45, ALogP 3.95, HBA 8, HBD 3, PSA 118.74, QED 0.3
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc2c(ncn2C)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: COYRYTMRNIVEKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 602.74, ALogP 6.71, HBA 7, HBD 2, PSA 101.38, QED 0.22
Compound (SMILES): Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: RNCGWSRINBVKLE-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 237.26, ALogP 3.39, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: AIPXPOWICTUCKN-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.22, ALogP 3.2, HBA 3, HBD 4, PSA 102.42, QED 0.51
Compound (SMILES): CNC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)cc(C)n1
InChIKey: VYLPLVUASRIZRL-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 425.45, ALogP 5.05, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): NCc1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: SUJRZDPRVFBPKF-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 362.48, ALogP 3.02, HBA 3, HBD 4, PSA 82.94, QED 0.56
Compound (SMILES): COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey: OOBCFWHYVFQICX-PXNMLYILSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 319.19, ALogP 1.67, HBA 7, HBD 1, PSA 110.9, QED 0.29
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: RZVHJTRGHNHACL-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 579.73, ALogP 5.41, HBA 8, HBD 2, PSA 111.19, QED 0.19
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: JECHTYZCENGTIZ-VXKWHMMOSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.56, ALogP 4.12, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: KMMWBOHSOIDNLP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.32, ALogP 6.06, HBA 3, HBD 1, PSA 63.33, QED 0.5
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: VPOYJPRJJZYCTM-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 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(S(=O)(=O)F)cc3)CC2)n1
InChIKey: ZBSPMOBILDLOCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.61, ALogP 2.16, HBA 9, HBD 3, PSA 136.21, QED 0.28
Compound (SMILES): O=C(O)C1NCCC1CCCB(O)O
InChIKey: AMHQFAXDSRWEOU-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 201.03
Compound (SMILES): CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OCCOC)c4Cl)nccc3c2)c1=O
InChIKey: IUKQAKIOADHXSE-AWEZNQCLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 600.95, ALogP 5.03, HBA 10, HBD 1, PSA 109.86, QED 0.19
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc5c(c4)CCCC5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: GAVDTIOVHBDWGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 496.58, ALogP 4.51, HBA 8, HBD 2, PSA 127.41, QED 0.37
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: GVHBUIYWIBKMQQ-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.63, ALogP 4.27, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): CC1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: KXADAXCTIOUNBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 280.34, ALogP 2.03, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)c1
InChIKey: GYKAMTQOBMUKPQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 894.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.49, ALogP 7, HBA 5, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)C1CC1
InChIKey: NWWAOVBKNDIRFQ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 621.83, ALogP 5.59, HBA 7, HBD 1, PSA 96.02, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: RPVYYZNUXXZUPG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.38, ALogP 4.64, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: ZAGSJYMRVRIQHG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 609.05, ALogP 5.55, HBA 8, HBD 1, PSA 103.18, QED 0.24
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCOCC4)cc3)c2C#N)cc1
InChIKey: IIBAZCJTYALPIR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.66, ALogP 7.14, HBA 7, HBD 0, PSA 76.2, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)N3N=C(c4ccccn4)CC3(O)C(F)(F)F)c2-c2ccccc2)cc1
InChIKey: RVBMIVYKRVLCQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 557.51, ALogP 2.48, HBA 9, HBD 2, PSA 156.66, QED 0.38
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]1CO2
InChIKey: DKYKYMRCBZJRME-HYBUGGRVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 486.57, ALogP 3.07, HBA 8, HBD 1, PSA 87.72, QED 0.51
Compound (SMILES): Cn1ncc(Nc2cccc(CN)c2)c(Cl)c1=O
InChIKey: MUOCLSZCFKMSLC-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.72, ALogP 1.64, HBA 5, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): COc1ncc(-c2n[nH]c3ncc(Br)cc23)cn1
InChIKey: BKFYMWHZHTVVTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.12, ALogP 2.19, HBA 5, HBD 1, PSA 76.58, QED 0.79
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(I)ccn3)cc2)c(C(N)=O)n1N
InChIKey: RKUNGXOSUGLQJY-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 597.42, ALogP 2.69, HBA 7, HBD 3, PSA 149.23, QED 0.23
Compound (SMILES): Cn1c(Br)cnc1CNc1ccc2sncc2c1
InChIKey: WXTYBCHLYHXFFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.22, ALogP 3.4, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)c(OC)c1)CC2
InChIKey: JIOUQSMHLCSGTJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 558.42, ALogP 4.5, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: LUSHSIMWQUCCRE-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 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 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.55, ALogP 2.1, HBA 8, HBD 3, PSA 158.46, QED 0.34
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccc(Cl)cc2)n1
InChIKey: KFHPNYOFGSZUNZ-RCBQFDQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.9, ALogP 2.54, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): CCOC(C)n1cc(-c2cccc(-c3n[nH]c4ccc(-c5nncn5C(C)C)cc34)c2)cn1
InChIKey: WGSDWTTYOCVDFS-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 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.54, ALogP 5.49, HBA 7, HBD 1, PSA 86.44, QED 0.36
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2cc[n+]([O-])cc2)C(=O)N[C@H](/C=C/S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: UXBOFZDGJIYVHK-KOUGTPQRSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 599.71, ALogP 4.01, HBA 6, HBD 2, PSA 128.51, QED 0.14
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)s1
InChIKey: PJLCSHAJFXTJCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.53, ALogP 2.13, HBA 8, HBD 3, PSA 131.09, QED 0.5
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)cc1-n1cnc(C2CC2)c1
InChIKey: UVTGQTBQWAFCFB-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 499.47, ALogP 5.23, HBA 7, HBD 1, PSA 90.52, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nc(CCC(F)(F)F)nn12
InChIKey: PBQNARNDMLPGRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 418.35, ALogP 3.36, HBA 6, HBD 2, PSA 101.96, QED 0.5
Compound (SMILES): CN1Cc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc2NC1=O
InChIKey: GUDWWUZIYFALLN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 479.63, ALogP 6.51, HBA 4, HBD 2, PSA 61.67, QED 0.33
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC(OC)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DEJDODIYNAEWHY-LCFAYYECSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(C5(NC(=O)c6nc(C(C)(C)C)no6)CC5)cc4)ccnc3[nH]2)cn1
InChIKey: HOUYDIVIHVIARV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 482.55, ALogP 4.13, HBA 8, HBD 2, PSA 127.41, QED 0.39