lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc2oc(-c3ccc4cc(OCc5ccccc5)ccc4c3O)nc12
InChIKey: UMQAFGOYCDMJFF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1 (unknown origin) using nitrocefin as substrate incubated for 10 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.41, ALogP 5.63, HBA 5, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): Nc1ccc2ccc(OCCn3cc(COc4ccc5ccc(N)nc5c4)nn3)cc2n1
InChIKey: NMTFJHDKRAEPQM-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.47, ALogP 3.2, HBA 9, HBD 2, PSA 126.99, QED 0.41
Compound (SMILES): N[C@@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: VPYZGXYQYYTKOV-LLVKDONJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 364.77, ALogP 1.64, HBA 8, HBD 2, PSA 111.97, QED 0.68
Compound (SMILES): CN(C)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GFPSOIHVITYMOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 543.48, ALogP 4.42, HBA 3, HBD 1, PSA 103.72, QED 0.39
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2Cl)c2cc(C3CC3)ccn12
InChIKey: NFJNMGXZKFDELP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.8, ALogP 3.93, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CS(=O)(=O)c2ccccc21
InChIKey: SEZMBUBXIMXMSU-FMIVXFBMSA-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 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 300.34, ALogP 2.45, HBA 4, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: KAIFUYNQVLCGRL-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 528.49, ALogP 3.89, HBA 8, HBD 1, PSA 95.5, QED 0.52
Compound (SMILES): Fc1ccc(Oc2cccc(NCc3ccc(OCCCN4CCCCC4)cc3)c2)cc1
InChIKey: BFKHCIWINNKRHZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.56, ALogP 6.48, HBA 4, HBD 1, PSA 33.73, QED 0.37
Compound (SMILES): O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: PKIIMWVWMVSBBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.43, ALogP 4.59, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCC3)C1
InChIKey: RHXZAHXCRFJYGK-FYZYNONXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 86.01 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.55, ALogP 4.06, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CC(C)(NC(=O)N[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIKey: OXDPTQAUONEFGL-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.51, ALogP 3.58, HBA 4, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): C=CC(=O)N1CCCN(CCCOCc2ccccc2)C1
InChIKey: MSYKFCUEVTUBID-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of N-terminal 6xHis-tagged human TEAD3 auto palmitoylation (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells by ABPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.39, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4cc(N)nc5ccccc45)nn3)ccc2n1
InChIKey: KEFKCTRKFDYAPQ-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccc(Cl)cc34)cc2)CC1
InChIKey: ZJSMCLVEHHIPFJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.93, ALogP 5.54, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: DFHKWQUOWHFEGC-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.75, ALogP 2.99, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: QFTXJCACIIVDCI-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 297.36, ALogP 2.76, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnn(C)c3)nc(C)n2)nc1
InChIKey: CDGPBCFXEZRSGN-WBVHZDCISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 380.45, ALogP 2.72, HBA 8, HBD 1, PSA 86.98, QED 0.64
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc([N+](=O)[O-])ccc3N2C(=O)CCl)cc1
InChIKey: PHWVTNJAWSCVKF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 453.93, ALogP 5.29, HBA 5, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): COc1cc(-c2cnc3[nH]ccc3c2)cc(OC)c1OC
InChIKey: QGRWEFHVAHCGQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-QQUTXWOLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cnn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIKey: ZVFRHHYHSDAJGY-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 = 3752 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.41, ALogP 0.19, HBA 7, HBD 1, PSA 118.44, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C\c1ccc(O)cc1)C2
InChIKey: ZSPHCYKGXFYAFJ-MLPAPPSSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 599.15, ALogP 4.97, HBA 6, HBD 2, PSA 105.17, QED 0.21
Compound (SMILES): N#Cc1ccc(N(CCSCc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: OXULMHOTWZBGSD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.3698 nM (pChEMBL 9.430000305175781)
Descriptors: MW 430.52, ALogP 1.94, HBA 9, HBD 1, PSA 127.13, QED 0.51
Compound (SMILES): O=C1N/C(=N\c2cccc(F)c2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: POWJOCBYAWOKND-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.79, ALogP 3.83, HBA 4, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): Cc1ccc(C(N)=O)cc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SBDJXXWDJOXQEJ-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 492.5, ALogP 0.08, HBA 11, HBD 5, PSA 196.43, QED 0.26
Compound (SMILES): Cn1nc(NCc2cccc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)c2)c2ccccc21
InChIKey: KXRBLQPDZJZWBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.44, ALogP 5.09, HBA 5, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIKey: VWKWRZUXWYSGOU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 322.34, ALogP 1.54, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): CN1CCN(c2cc3nc(-c4nccc(NCc5cccnc5N(C)S(C)(=O)=O)n4)[nH]c3cc2F)CC1
InChIKey: MTOYMUXELJMTQW-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 525.61, ALogP 2.31, HBA 9, HBD 2, PSA 123.24, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: YAXGFAAKCUOWNM-GXHLCREISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.63, ALogP 4.33, HBA 7, HBD 3, PSA 104.71, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: ZEPWNNVIRDLFPA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 422.49, ALogP 5.8, HBA 6, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cccc(Br)n3)cc2c1
InChIKey: VZRFROWVAIWCIB-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.31, ALogP 4.19, HBA 5, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc(C)cc4)cc(c23)C1=O
InChIKey: MXXNHRHCMHSQCA-CTUSVUMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 603.58, ALogP 4.14, HBA 10, HBD 2, PSA 149.2, QED 0.32
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(O)cc3)n3cncn3)cc21
InChIKey: XCWYZMURVDKKLC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 306.33, ALogP 1.9, HBA 7, HBD 1, PSA 81.65, QED 0.62
Compound (SMILES): [2H]C([2H])([2H])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: WPRYOKZVYBHMHZ-FIBGUPNXSA-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 541.29, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.26
Compound (SMILES): CCCN(C)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: CMTWRVDDBPJIFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 492.66, ALogP 6, HBA 5, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
InChIKey: GUYHVHBQFVXFCB-CYFREDJKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.03, ALogP 4.62, HBA 7, HBD 2, PSA 90.94, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3=O
InChIKey: YVWDXSQBVLTUFA-NKLHJNDUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 530.44, ALogP 2.57, HBA 11, HBD 3, PSA 173.73, QED 0.24
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: JFNFZTVEWIJGIE-KKNNLOHISA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 739.92, ALogP 9.22, HBA 5, HBD 3, PSA 111.26, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: KUTDPSLQKVFTBP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.56, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1ncc(-c2cn3c(-c4cn(CCN5CCCC5)nn4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KCCLJJGLBNNNGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 581.61, ALogP 3.23, HBA 11, HBD 1, PSA 132.43, QED 0.28
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccc(Cl)cc1Cl)C(CCO)C(=O)NCc1ccccc1
InChIKey: FVOGODZPDUDEIC-KPKJPENVSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 497.47, ALogP 6.06, HBA 3, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): c1coc(-c2ccc(Nc3ncnc4sccc34)cc2)n1
InChIKey: JVLIITIKHPOYMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.34, ALogP 4.09, HBA 6, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccc(C(=O)O)cc3)n(Cc3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: HXYQKBRHWUKXGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 483.45, ALogP 4.74, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3cccc(F)c3F)cc1)CC2.[Br-]
InChIKey: SZYCXKSRERWKGH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 513.56, ALogP 5.28, HBA 3, HBD 0, PSA 42.65, QED 0.34
Compound (SMILES): CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: HJAPNLHSOAFOSO-PRQSBNOCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.61, ALogP 5.87, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2cn(Cc3ccccn3)nn2)cc1
InChIKey: DHVCKVAUCNHZJJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.88, ALogP 4.42, HBA 7, HBD 0, PSA 60.9, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCCCC5)c(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: GNAKJPYQYVTTII-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 614.6, ALogP 7.71, HBA 7, HBD 2, PSA 94.18, QED 0.19
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(C(=O)NCCN)c1
InChIKey: LKHAJNVVGWDYGV-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 603.09, ALogP 5.85, HBA 5, HBD 2, PSA 87.9, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Br)c(Cl)c3)ccc2[nH]1
InChIKey: MKJXLKUONBXDOG-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 580.7, ALogP 6.86, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): COc1ccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)cc1
InChIKey: JUUSFJDTWBMGRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11556 nM (pChEMBL 4.940000057220459)
Descriptors: MW 499.61, ALogP 4.89, HBA 7, HBD 1, PSA 76.83, QED 0.25
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccccc2OC)c2ccccc12
InChIKey: SJBZNEJHGBRUMZ-RVDMUPIBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.41, ALogP 3.37, HBA 6, HBD 1, PSA 93.35, QED 0.4
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCCNC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: LFASOUSJBANSHU-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 464.55, ALogP 5.27, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccccc1Br)CC2
InChIKey: JCDKNOJPPLMHDK-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 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 735.08, ALogP 9.24, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)NCc1ccccc1
InChIKey: VDYUDHWMLSEUBC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 297.38, ALogP 3.02, HBA 3, HBD 2, PSA 49.82, QED 0.73
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cc(Oc3ccccc3)ccc2F)N1Cc1ccccn1
InChIKey: RUTCRZSTTIJPRI-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.52, ALogP 5.58, HBA 6, HBD 2, PSA 117.11, QED 0.29
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cccc(Br)c1
InChIKey: XSCWDVOFERXTRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.29, ALogP 4.68, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)CC1C
InChIKey: PJLHFQKVKGDOAV-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.56, ALogP 2.59, HBA 8, HBD 2, PSA 113.68, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(Br)cc2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: SYKQHPWIDDWEPX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 539.46, ALogP 3.21, HBA 8, HBD 5, PSA 137.5, QED 0.15
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3c(c2)OCO3)ccc1C(F)(F)F
InChIKey: FXBCQYHHAONBDZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.77, ALogP 6.12, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): CN(C)[C@H](CNC(=O)N[C@H](c1ccccc1)C(C)(C)C)Cc1ccc(O)cc1
InChIKey: KLQSGTIKZYWTPK-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.54, ALogP 3.95, HBA 3, HBD 3, PSA 64.6, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: WLIJQAGXRURARW-KBPBESRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.85, ALogP 3.65, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): COCCn1cc(C(=O)NCc2nc3ccccc3s2)c2c(Cl)cccc21
InChIKey: WZVIIQQULFCCKA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.9, ALogP 4.48, HBA 5, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1c(/C=C/n2nnnc2CNCCCCO)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BAWGFVMRXJFLMJ-PKNBQFBNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.5, ALogP 2.91, HBA 8, HBD 2, PSA 94.32, QED 0.51
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: BKHKFGQGAIINOM-PXLXIMEGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.54, ALogP 4.29, HBA 5, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2)nc1
InChIKey: HGLYTFYXKZEQKR-LBPRGKRZSA-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 = 800.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COCCNc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: CPJMLOLDZRVYHI-QPXQOZNCSA-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 509.53, ALogP 0.13, HBA 13, HBD 5, PSA 187.49, QED 0.2
Compound (SMILES): c1cncc(-c2noc(-c3nnon3)n2)c1
InChIKey: HIKMWIUIHNDVGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 216.16, ALogP 0.58, HBA 8, HBD 0, PSA 103.62, QED 0.61
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Sc2c(O)cccc21
InChIKey: KHVYFJAQEPTHFY-MLPAPPSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 286.31, ALogP 3.13, HBA 5, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cn[nH]c2)c1=O
InChIKey: SKIJHAQVLJVDLJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.28, ALogP -0.79, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: AQNKDCMQOBZMHH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.51, ALogP 4.13, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccccc1[N+](=O)[O-]
InChIKey: KEHOXFWYRBEKDH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 520.34, ALogP 4.17, HBA 7, HBD 1, PSA 112.06, QED 0.22
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4cc(C)nn4C)cnc3c2)cc1.O=C[O-]
InChIKey: ZWKSRXKZVVYWQZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 390.47, ALogP 1.8, HBA 6, HBD 2, PSA 80.13, QED 0.49
Compound (SMILES): C[C@H](Oc1cc(NC(=O)N2CCC2CO)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: WQDRQLOEGSHYTG-VUWPPUDQSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.84, ALogP 4.8, HBA 4, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: NKPORGOKKIBGPG-LSDHHAIUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.28, ALogP 1.19, HBA 8, HBD 5, PSA 136.68, QED 0.55
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCOCC4)nc(C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XOZORSAAPNHXFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 534.56, ALogP 4.06, HBA 9, HBD 1, PSA 92.71, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2ccc(F)nc2)cc1Cl
InChIKey: MTBSOWDPLMMANU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.65, ALogP 3.41, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCC(=O)NCc5ccc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cc5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: BXCIKHNWOJVIRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1018.15
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccccc2Cl)c1C1CC1
InChIKey: QBCLHCCQDAROBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.91, ALogP 4.39, HBA 5, HBD 1, PSA 64.09, QED 0.58
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(F)cc2)n2ccnc2)cc1
InChIKey: NPMGLNQRLQAWQM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.36, ALogP 4.12, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: GHKRWEYGVPYTAH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 775.67, ALogP 5.29, HBA 11, HBD 2, PSA 155.99, QED 0.17
Compound (SMILES): CC#CC(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5nccc6cccc(C#N)c56)c(Cl)cc4c32)C[C@H]1CC#N
InChIKey: CYKDGDVBWWLZAX-QXQHHZKDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) by measuring exchange of bodipy-GDP for GppNHp incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 689.19, ALogP 6.79, HBA 9, HBD 0, PSA 123.96, QED 0.18
Compound (SMILES): O=C(NCc1cnc2[nH]c(Cl)cc2c1)N1CC(COc2ccc(C(F)(F)F)cc2)C1
InChIKey: DXUZGBKWGTYALB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.84, ALogP 4.46, HBA 3, HBD 2, PSA 70.25, QED 0.62
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(c3)OCO4)oc12
InChIKey: JOGGRIOZZIZJAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.44, ALogP 4.51, HBA 6, HBD 1, PSA 62.09, QED 0.52
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])Oc1cc(C(C)C)ccc1C.[Na+]
InChIKey: BVGWTZDRVFAJKZ-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 468.51, ALogP 7.29, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCCC1
InChIKey: YSQMRWIBDJSWPH-ZJUUUORDSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.31, ALogP 0.34, HBA 3, HBD 2, PSA 66.56, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3ccncc3)no2)CCCN1c1ccc(F)cc1
InChIKey: OYGFGOFIFGYLGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 3.57, HBA 5, HBD 0, PSA 72.12, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: ZDJFZEJPVFNUNI-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 460.25, ALogP 3.64, HBA 7, HBD 2, PSA 110, QED 0.45
Compound (SMILES): CNC(=O)N[C@@H]1CC[C@@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: GXMWDMBAXOODGQ-VXGBXAGGSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.41, ALogP 2.11, HBA 5, HBD 3, PSA 83.35, QED 0.81
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCC(=O)Nc3nnc(/C=C/c4ccccc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: DZLSOCSLYQYSNW-VAWYXSNFSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human MGC-803 cells incubated for 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 615.6, ALogP 5.07, HBA 12, HBD 1, PSA 153.61, QED 0.2
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C(F)(F)F)cc3cccnc23)cn1
InChIKey: WKPMEBZKUOLVJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.53, ALogP 5.22, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): Cc1ccc(CNc2nc(NC[C@H](C)N)nc3c2cnn3C)cc1Cl
InChIKey: FTLCUYRHXKKNOB-NSHDSACASA-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 = 5713 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.87, ALogP 2.7, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: PJFVPKCPIJSWQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 699.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.49, ALogP 3.06, HBA 7, HBD 1, PSA 71.34, QED 0.59
Compound (SMILES): Fc1ccc(C(CCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: RHDYXYOKRJSVQN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.36, ALogP 4.84, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): O=C(O)c1cccc(CNc2ccccc2CC2CCCCC2)c1
InChIKey: JAZQGHXSVIRCCI-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 323.44, ALogP 5.12, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC[S+]([O-])c1cc(-c2cc(C)c(=O)n(C)c2)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: HPQNPAMSLRZZFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.52, ALogP 3.18, HBA 5, HBD 1, PSA 82.85, QED 0.5
Compound (SMILES): CC(=O)N(C)c1ccccc1C
InChIKey: QKIDBCKIVIQWLL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 163.22, ALogP 1.98, HBA 1, HBD 0, PSA 20.31, QED 0.62