lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(Cc2coc(CCOC(=O)c3ccc(Cl)cc3)c2)c(N)n1
InChIKey: CPVQWLCNTKHNPW-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.82, ALogP 3.6, HBA 6, HBD 1, PSA 91.24, QED 0.67
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C2CC2)c1
InChIKey: SUOXNBOKLNOYRA-DEOSSOPVSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466.5, ALogP 5.81, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIKey: SGTZBEQVIHRDED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.31, HBA 4, HBD 3, PSA 91.42, QED 0.6
Compound (SMILES): CC(C)CCN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PCLDERUMTJBTMY-MJHCCXMASA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.65, ALogP 5.95, HBA 2, HBD 2, PSA 32.26, QED 0.57
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(O)cc1
InChIKey: SPHUWCRZHWIWIO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 ( unknown origin )
Measurement: IC50 = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.48, ALogP 1.79, HBA 10, HBD 2, PSA 127.28, QED 0.38
Compound (SMILES): Cc1cc(C)c(SCC2CCC(=O)NC2=O)c(C)c1
InChIKey: GDGLHDANSQBSLX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 277.39, ALogP 2.76, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCCN(C)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(N3CCOCC3)cc2)cc1
InChIKey: IHOMOCRHMVJRKV-SVBPBHIXSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.63, ALogP 3.83, HBA 5, HBD 0, PSA 22.19, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)[nH]1
InChIKey: CCWWFTVNLGQVKD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 3.31, HBA 4, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccc(C(F)(F)F)n4)cc3C2=O)C(=O)N1
InChIKey: QLZSVRMOCPFVIB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.38, ALogP 0.9, HBA 7, HBD 1, PSA 118.44, QED 0.71
Compound (SMILES): Cc1cnc(Nc2ccc(CNS(=O)(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QQXYCADNNJNFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.55, ALogP 3.55, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): COc1ccc(CNc2nc(NCC(N)c3ccccc3)nc3c2cnn3C)c(OC)c1
InChIKey: BTOHNCFCTXIUTC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 433.52, ALogP 3.1, HBA 9, HBD 3, PSA 112.14, QED 0.37
Compound (SMILES): Cn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIKey: RQAISOQWDQPOBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at 5-HT2B receptor (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.43, ALogP 3.11, HBA 5, HBD 1, PSA 59.79, QED 0.57
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: VGULVEAJHVXHOO-KBCNZALWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.53, ALogP 1.24, HBA 5, HBD 3, PSA 131.4, QED 0.51
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4ccccc4)CC[C@H]3[C@H]12
InChIKey: SWWTYEQZRHLRRO-UOHJWHLMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.7, ALogP 5.62, HBA 5, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: KRBROHHVEWJNNM-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.54, ALogP 4.17, HBA 6, HBD 3, PSA 104.04, QED 0.27
Compound (SMILES): COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(CO)CCCC2(C)C)OO1
InChIKey: YTUZEORERBJLPX-WIBUTAKZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.94, HBA 5, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2cc3c(C(=O)N4CCC(N)CC4)c[nH]c3cc2-c2cncnc2)cc1
InChIKey: GCMXOCXBXNUVJR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.49, ALogP 3.73, HBA 5, HBD 2, PSA 111.69, QED 0.52
Compound (SMILES): COC1CC(Oc2cc(C3CCOC3)nc(-n3nc(C4CC4)c4cnc(NC(C)=O)cc43)c2)C1
InChIKey: VTWQKTHMNMYKCH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 JH2 domain (575 to 876 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 463.54, ALogP 3.71, HBA 8, HBD 1, PSA 100.39, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: FGAIKDIZIQGBLW-AJTHGGAWSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3466.98
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)C(Cl)Cl)Nc1ccccc1[As]1SCCCS1
InChIKey: MIZMIVZSJCEKAJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 581.51
Compound (SMILES): C=C(c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)c1cccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: PIUXRKVBMYYUDM-YBBPNLDZSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.67, ALogP -0.47, HBA 12, HBD 8, PSA 180.3, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CC(C)(C)O)C4)ncc2C(F)(F)F)CC1
InChIKey: DAVYROZNBATKIP-BGYRXZFFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 18.89 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.61, ALogP 4.14, HBA 7, HBD 4, PSA 119.48, QED 0.41
Compound (SMILES): Cc1ncc(CCc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)cn1
InChIKey: FHNCVBBMZIXCFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 372.43, ALogP 2.62, HBA 6, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cccc(Cl)c3)cc2c1
InChIKey: DNAKAECMKPNHBW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 360.87, ALogP 4.69, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C#N)NCCO5)cc3n2)cc1
InChIKey: SSCCKGXYLMTZNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 472.53, ALogP 3.66, HBA 9, HBD 2, PSA 129.89, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DCMIBXDFFZEPBX-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.42, ALogP 6.36, HBA 3, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1Cc1ccccc1C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QVQHBGVZWSZWMZ-ICCFGIFFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2)nc1
InChIKey: HGLYTFYXKZEQKR-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 252.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccn2)CC1
InChIKey: WKRXVBGOEQSRNC-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.52, ALogP 1.6, HBA 9, HBD 2, PSA 126.57, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C(=O)c2ccc(OCCOc3ccc(C(=O)/C=C/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIKey: HXCZIBMUXKRWKO-HFBXSBKTSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 612.77, ALogP 8.18, HBA 6, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): O=C(CN1CCc2ccccc21)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: ZQECCJFKIWJZJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.47, ALogP 0.91, HBA 7, HBD 1, PSA 83.08, QED 0.7
Compound (SMILES): Cn1ncc2c(NC3CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SWOMPSKWOYBYJZ-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.4, ALogP 2.05, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): c1ccc2c(Sc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cccc2c1
InChIKey: SKMXLXDLSIRHMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 414.53, ALogP 5.36, HBA 6, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RPKZEWFQFHBIQI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.37, ALogP 7.24, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): CNC(=O)OC[C@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: CERKJKICSPIPRE-VQIMIIECSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.98, ALogP 2.84, HBA 9, HBD 2, PSA 127.16, QED 0.4
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCCC(=O)NCCCN(C(=O)c1ccc(C)cc1)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C
InChIKey: GXNWLPIURRLGKS-AFLCPGBUSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1273.46
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(C)c(=O)n4-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)nn4)CC3)c(C(F)(F)F)c2)cn1
InChIKey: VBYDEGWWWKRCPS-BXLXOCPSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1978.36
Compound (SMILES): O=C(Cc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: COCVLKMSRAEYAZ-XMMPIXPASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 411.51, ALogP 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3nccnc3c2)s1
InChIKey: KYACTMTVIJHVHA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.42, ALogP 3.11, HBA 8, HBD 1, PSA 102.78, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccccc4[N+](=O)[O-])ccc3[nH]1)CC2
InChIKey: PRWJNYATPGDLNP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.49, ALogP 4.96, HBA 5, HBD 1, PSA 97.7, QED 0.34
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cc(C)ccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: CYDBJLDDUKNJJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: AXDATWGHJQHOFM-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.44, ALogP 3.7, HBA 6, HBD 0, PSA 60.98, QED 0.78
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: PGMTVXNXOCLPDH-RDGATRHJSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His tagged AEP using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.99, ALogP 2.66, HBA 5, HBD 2, PSA 118.28, QED 0.49
Compound (SMILES): Cc1ncsc1-c1cc2c(cc1F)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)CCC2
InChIKey: HWXXTNVUYSSVNI-GDCITFSMSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 574.69, ALogP 3.75, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CC(=O)N1CCc2sccc2C1c1ccccc1
InChIKey: SXFYCEXTSBQTDQ-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 257.36, ALogP 3.24, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: WFKIVGHTPSIIPA-DDOIHHOZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.5, ALogP 0.03, HBA 11, HBD 5, PSA 182.44, QED 0.26
Compound (SMILES): COc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1
InChIKey: OEPXUPYNKGGCKD-MLPAPPSSSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometric analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.27, ALogP 2.43, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
InChIKey: AQYWGOBAZMIZKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 473.61, ALogP 4.37, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1F
InChIKey: UGEKXGBASTVMCR-QMHKHESXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 558.61, ALogP 5.54, HBA 8, HBD 3, PSA 125.55, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCC(=O)O)c23)c1
InChIKey: WBRABKXOAHUSHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.45, ALogP 4.57, HBA 6, HBD 3, PSA 117.35, QED 0.35
Compound (SMILES): Cn1cnnc1SCC1CCC(=O)NC1=O
InChIKey: CZCOBCAEKIBJOY-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 240.29, ALogP -0.04, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: OQSSEPMBNYZTBO-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 505.96, ALogP 4.15, HBA 8, HBD 1, PSA 111.17, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCc3cc(O)ccc3C2=O)ccc1O
InChIKey: LPNWZTPBJBYNCF-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.32, ALogP 3.32, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: GAHFGWXJKNNMKS-WBVHZDCISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 620.61, ALogP 2.76, HBA 9, HBD 5, PSA 192.53, QED 0.2
Compound (SMILES): O=C(CCCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: BRLWIHBTAHJPEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 197.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 345.4, ALogP 2.92, HBA 5, HBD 3, PSA 104.46, QED 0.35
Compound (SMILES): C[C@H](NCc1ccc2oc(-c3cccc(F)c3)cc2c1)C(N)=O
InChIKey: JAKKFIFFSLZSAF-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 4941 nM (pChEMBL 5.309999942779541)
Descriptors: MW 312.34, ALogP 3.2, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(Cl)ccc1-c1ccc(Cl)cc12
InChIKey: NMHKRCBDKKVBOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.15, ALogP 3.06, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cn1ncc2c(Nc3cc(F)ccc3F)nc(NCC3(N)CC3)nc21
InChIKey: KIHSZBOFWSLJRM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)c1nc2cc(-c3ccccc3)ccc2cc1O
InChIKey: LJDVRIYLQXSWFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 321.33, ALogP 3.65, HBA 4, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CSc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=O)=O)c2n1
InChIKey: BPWFTLVNTSPAPX-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.62, ALogP 3.38, HBA 10, HBD 0, PSA 90.21, QED 0.42
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: SGHSUUSYNYZHKK-JEFWXSHNSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 775.33, ALogP 5.77, HBA 10, HBD 3, PSA 150.68, QED 0.12
Compound (SMILES): O=C(O)c1nncn1Cc1ccccc1
InChIKey: OXGZFLNTCOLFOA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: LHVFMWFHUOJTAG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine XO using xanthine as substrate assessed as decrease in uric acid level measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.4, ALogP 2.89, HBA 4, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C)cccc1C
InChIKey: LNNHJVTXYGGVGT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 251.28, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: FQIYFTOVASBCBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.46, ALogP 3.18, HBA 8, HBD 3, PSA 128.46, QED 0.45
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccccn1
InChIKey: QJWINKPSUYLZQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.39, ALogP 3.71, HBA 4, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)c(Cl)c1
InChIKey: NLCMXYWGFVTTKW-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 380.84, ALogP 3.92, HBA 4, HBD 3, PSA 89.7, QED 0.5
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ncc(Cl)cn4)N3)cc21)C(C)(C)C
InChIKey: ACVXTKSZEJYNLI-FIKIJFGZSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.91, ALogP 3.17, HBA 6, HBD 2, PSA 105.03, QED 0.67
Compound (SMILES): COc1cc2ccnc(-c3ccc(OCc4ccccc4)cc3)c2cc1OC
InChIKey: KLVYHZWJVUXMOT-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.44, ALogP 5.5, HBA 4, HBD 0, PSA 40.58, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Br)cc5)cc4)ccc3[nH]1)CC2
InChIKey: FWOSOYJIIQFXAP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 610.51, ALogP 7.07, HBA 4, HBD 2, PSA 83.66, QED 0.22
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c1C(=O)NCc1ccccc1F
InChIKey: IVGVKWGCNAWFTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.31, ALogP 4.79, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: VMBFKXASPFJPBL-CGVUBNKBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer. The concentration of inorganic phosphate was determined using a phosphate standard curve.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.76, ALogP -1.76, HBA 11, HBD 5, PSA 203.14, QED 0.2
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)ncn3C)C(=O)N1
InChIKey: DZVZZPLLPHILDY-SLVCOGOPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): N#Cc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: SOHLUWNJLMORRY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 223.21, ALogP 2.63, HBA 3, HBD 0, PSA 60.47, QED 0.75
Compound (SMILES): C[C@H]1c2nn(C)c(-c3cncc(C(F)(F)F)n3)c2CCN1C(=O)c1cc(F)cc(-c2c[nH]c(C#N)c2)c1Cl
InChIKey: PWTHQWORPDIYSV-LBPRGKRZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.91, ALogP 5.31, HBA 6, HBD 1, PSA 103.49, QED 0.35
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc4nc(CN5C[C@@H](F)[C@H](F)C5)[nH]c4c3)ccc21
InChIKey: OAWIMKODTIVUSB-HZPDHXFCSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.43, ALogP 3.19, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CC(=O)c1sc(N/N=C/c2ccc[nH]2)nc1C
InChIKey: FKVGQPQOMIWTJV-AWNIVKPZSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 248.31, ALogP 2.43, HBA 5, HBD 2, PSA 70.14, QED 0.5
Compound (SMILES): COC1CC(N)(C(=O)N2CCN3c4nc(OC[C@@H]5CCCN5C)nc5cc(-c6nc(N)cc(C)c6C(F)(F)F)c(Cl)c(c45)OC[C@@H]3C2)C1
InChIKey: OUGFPZQJSLMKFZ-JEVGEUBLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 691.16, ALogP 3.64, HBA 11, HBD 2, PSA 145.19, QED 0.39
Compound (SMILES): O=c1cc(C(F)(F)F)ccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: RECAHIAHRPPXFJ-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 173.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 481.52, ALogP 5.25, HBA 5, HBD 3, PSA 74.74, QED 0.35
Compound (SMILES): O=C(Nc1cccc2nc(C(F)(F)F)n(C3CC3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: KODCHVVNQFJHQR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.31, ALogP 5.8, HBA 6, HBD 2, PSA 97.11, QED 0.32
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1
InChIKey: TUOLABPPWINYRW-AVIKPIRVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 583.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): CC(=O)Nc1sccc1C(=O)NC1CCC(=O)NC1=O
InChIKey: OXPSJLDBCVUULG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 295.32, ALogP 0.24, HBA 5, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): C[C@H](C[C@H](F)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: QEHUVDYKCYBWLR-MHNNMFPASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.57, ALogP 3.4, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cnc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: QQWORZLFRUAXLD-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.35, ALogP 3.4, HBA 4, HBD 2, PSA 88.52, QED 0.86
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: DHHVWOROTLFBDK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 721.67, ALogP 4.66, HBA 12, HBD 2, PSA 141.84, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIKey: WBGATGVPZVAVOT-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to PIKFYVE (unknown origin) assessed as dissociation constant
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 504.47, ALogP 6.04, HBA 6, HBD 3, PSA 104.82, QED 0.26
Compound (SMILES): CCOC(=O)CNC(=O)Oc1c2c(cc3c1CCC3)CCC2
InChIKey: SPSRHLQJEUJXPN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.36, ALogP 2.32, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@H](C)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: NAWPXXKZQMDSHA-LXZKKBNFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.45, ALogP 1.85, HBA 4, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCNC2)cc1
InChIKey: ZKKQXTBHESSSQF-PZUNEJSGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 519.66, ALogP 2.4, HBA 7, HBD 3, PSA 117.2, QED 0.39
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1O
InChIKey: FDCPFQFGRGHZGH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 194.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 417.85, ALogP 2.27, HBA 5, HBD 3, PSA 119.83, QED 0.69
Compound (SMILES): Nc1ccc2cccc(OCCOCCOCCOCCOCCOCCOc3cccc4ccc(N)nc34)c2n1
InChIKey: WQDACEYGYYZBID-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 566.66, ALogP 3.49, HBA 11, HBD 2, PSA 142.43, QED 0.15
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1O
InChIKey: OFROEPBCNLRELG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 24.63 nM (pChEMBL 7.610000133514404)
Descriptors: MW 467.4, ALogP 2.52, HBA 6, HBD 3, PSA 129.06, QED 0.6
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: FTRMYQQVSZDVEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1107.24
Compound (SMILES): COc1nc(-c2cccc(-c3cccc(-c4nnc(Nc5cccc(CNCCO)c5)o4)c3C)c2C)ccc1CNCCNC(C)=O
InChIKey: DYSYXGLBSQHLKG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 635.77, ALogP 5.14, HBA 10, HBD 5, PSA 146.46, QED 0.1
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cc(F)cc4[nH]c(=O)oc34)c2C1c1cccc(Oc2ccc(F)cc2)c1
InChIKey: MEUZUZZQEHBNFN-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.46, ALogP 5.78, HBA 5, HBD 2, PSA 104.22, QED 0.27
Compound (SMILES): C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: AQINEFJNQOSQIE-HFXGGMROSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of FLAG-tagged mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel-mediated Mn2+ influx incubated for ~15 mins and measured for 90 secs by Fura-2-dye based fluorescence analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 476.57, ALogP 4.14, HBA 8, HBD 0, PSA 100.66, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CCN(S(C)(=O)=O)CC2)n[nH]1
InChIKey: PJIONPDTUIXVCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 671.13, ALogP 4.99, HBA 10, HBD 4, PSA 162.82, QED 0.17