lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CCC1
InChIKey: QEXRZYQNMGGHEO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.48, ALogP 2.4, HBA 8, HBD 1, PSA 111.3, QED 0.75
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1CC1CCCCC1
InChIKey: OWOKBMMSSDNFQM-ZEQRLZLVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.11, ALogP 4.21, HBA 6, HBD 2, PSA 77.31, QED 0.64
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]1CC2
InChIKey: PYHNCUCMGXKDGK-BEFHDJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 929.96, ALogP 10.3, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)NNC(=S)Nc6ccc(C)cc6)cc45)c3c2)cc1
InChIKey: LDFPASXSXPFVGY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 750.95, ALogP 8.02, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): O=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12
InChIKey: GSHOISGQYADNHU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.44, ALogP 5.66, HBA 3, HBD 0, PSA 22, QED 0.45
Compound (SMILES): CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1
InChIKey: IFKUKAGVXCPLLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.57, ALogP 3.56, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: HJNSSZHKBHGTOJ-GHRAFVERSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 614.72, ALogP 4.94, HBA 5, HBD 3, PSA 110.01, QED 0.23
Compound (SMILES): Nc1nc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ncsc2n1
InChIKey: UVTJYKFIWBZRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.42, ALogP 2.92, HBA 8, HBD 2, PSA 109.5, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2F)CC1
InChIKey: DDKODFDMKVEMRK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 534.4, ALogP 4.39, HBA 5, HBD 3, PSA 125.4, QED 0.36
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cn[nH]c2)n1
InChIKey: NJGDFGACAXOPEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.51, ALogP 4.01, HBA 8, HBD 4, PSA 134.74, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(C)C
InChIKey: GEYWVBMWHHHJDX-ZEQRLZLVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.12, ALogP 4.31, HBA 6, HBD 2, PSA 77.31, QED 0.58
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2n1
InChIKey: OJPCUCSFJQSOPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.3, ALogP 4.17, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): COC[C@@H]1C[C@@H]2[C@H]3[C@H](CO[C@H]3O1)C[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: HDFHKIRETKKWOT-QIFDCKBDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 646.8, ALogP 3.45, HBA 9, HBD 2, PSA 132.86, QED 0.32
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OCc3ccccc3)C2)c1
InChIKey: COOPGZYSULILTI-QQAOMCSCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 647.79, ALogP 5.47, HBA 7, HBD 3, PSA 131.19, QED 0.16
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)c(C)c2)C1
InChIKey: OIUGNSQTJXHIOW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.59, ALogP 2.21, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): CCN(CC)[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: IAMPHBUUCWPPSX-KFWGXXPESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 568.11, ALogP 6.46, HBA 6, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIKey: RPYQPDGWNFKMTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 45810 nM (pChEMBL 4.340000152587891)
Descriptors: MW 491.56, ALogP 4.02, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ZNTFPTLXIJWBIG-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 604.75, ALogP 5.8, HBA 6, HBD 2, PSA 98.82, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NVPVXDOFGLHSMB-RZDGSAQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1806.01
Compound (SMILES): CC(=O)Oc1c(OC(C)=O)c2c3cc(O)c(O)cc3oc2c2oc3cc(O)c(O)cc3c12
InChIKey: NOBAAHRLFGFAOS-UHFFFAOYSA-N
Target: Prolyl oligopeptidase family protein (SINGLE PROTEIN), Flavobacterium psychrophilum (strain JIP02/86 / ATCC 49511)
UniProt: A6H249
Assay: Inhibition of Flavobacterium POP preincubated for 5 mins followed by Z-Gly-Pro-pNA substrate measured after 30 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.34, ALogP 4.16, HBA 10, HBD 4, PSA 159.8, QED 0.18
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(OC)c(O)c2)cc1
InChIKey: FBMQROMIUKCEIV-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 measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.51, ALogP 4.6, HBA 4, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: AFSFDOMLBGCXCS-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.49, ALogP 3.69, HBA 7, HBD 0, PSA 94.39, QED 0.47
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(F)c(F)c1
InChIKey: MSTPETYCFKDUBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 93240 nM (pChEMBL 4.03000020980835)
Descriptors: MW 397.42, ALogP 4.37, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): CC(N)c1ccc(Cl)cc1
InChIKey: PINPOEWMCLFRRB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 155.63, ALogP 2.36, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): O=C1C(=O)N(c2ccncc2)CCN1CCCCCOc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NJSKFRDLDKORBN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.97, ALogP 4.83, HBA 4, HBD 0, PSA 62.74, QED 0.34
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CC(=O)N2
InChIKey: ABTPPEXQNYECIK-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccccc4F)ccc23)cc1
InChIKey: IRGCCFAIJUWZQO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.37, ALogP 3.74, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: YSWIPGAFZGRGPX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 323.32, ALogP 2.91, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): COc1ccc(Cn2cnc3c(Nc4cccc(Cl)c4)nc(N[C@H]4CC[C@H](N)CC4)nc32)cc1
InChIKey: UHMSQHCBPDRWJC-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5504 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478, ALogP 4.96, HBA 8, HBD 3, PSA 102.91, QED 0.35
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(Cl)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: SFIWZWWWVMAGPD-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 590.03, ALogP 4.89, HBA 5, HBD 1, PSA 106.4, QED 0.44
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nccs2)CO1
InChIKey: YOPGYXJUSAZXEE-LAEOZQHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 269.39, ALogP 1.82, HBA 6, HBD 1, PSA 60.5, QED 0.84
Compound (SMILES): CCCCCCCCCOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCCCCC
InChIKey: SVRLLXRKEPURDL-DSNJFVELSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 736.99, ALogP 0.26, HBA 15, HBD 9, PSA 260.61, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCC/C=C/C(=O)N1CCCCCC1
InChIKey: FNNPXXSRFNQIKW-DYTRJAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 363.63, ALogP 7.43, HBA 1, HBD 0, PSA 20.31, QED 0.22
Compound (SMILES): CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1
InChIKey: SEPRJZNGZUHEJW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of Histone H4 peptide (1-21) K5/8/12/16Ac-Biotin from recombinant human N-terminal His-tagged CBP bromodomain expressed in Escherichia coli by Alphascreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.42, ALogP 5.19, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COC(=O)C[C@H]1OC(C)=C2C(=O)c3c(ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c3O)C(=O)C2=C1O
InChIKey: VJWYQULNKZYUGL-WSSUYGEQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.51, ALogP 1.96, HBA 10, HBD 3, PSA 142.83, QED 0.54
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: FLLAHTDBVGSNCQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CC(C(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1F
InChIKey: UQILSDDZPHWQBW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 311.4, ALogP 4.8, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): COc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: NNUHLQLANVYROQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 524.62, ALogP 5.82, HBA 7, HBD 1, PSA 85.17, QED 0.22
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(O)c(OC)c3)C[C@H]1[C@H]2C(=O)OC
InChIKey: SPGGMUWGQXRFQX-NVFSYYQHSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in HEK293FlpIN cells assessed as reduction in calcein-AM efflux incubated for 30 mins by flow cytometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 4.4, HBA 7, HBD 2, PSA 99.51, QED 0.31
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
InChIKey: ZZKPMJAVTVNSGB-KRZXBLKESA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.44, ALogP 3.98, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PQGTYTDFCQZYJB-WZVSLAMBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 841.11, ALogP 2.15, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCN(C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: DAFVPHKBLSOUIV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.02, ALogP 3.66, HBA 6, HBD 1, PSA 39.57, QED 0.63
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(OC(C)C)cn4)C3)ccc2n1
InChIKey: RFZUNTGHEKPKHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.48, ALogP 3.05, HBA 6, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCCC1
InChIKey: ZHKZODVLISQHOS-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 521.67, ALogP 3.92, HBA 8, HBD 3, PSA 111.72, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCC3CCCCC3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: DIAKYHJIRFZXRI-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 660.69, ALogP 6.57, HBA 12, HBD 1, PSA 170.17, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ODSFZEXVNOIJHI-ILOBPARPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: ZZJRRZQQOYYZCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.64, ALogP 5.25, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CCCCC/C=C\[C@@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: PDGRTYPSRMWVBI-ZVXPYYFFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: RGBJRGLJNMLYPP-JDQHVGNYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 819.06, ALogP 0.43, HBA 9, HBD 6, PSA 226.66, QED 0.09
Compound (SMILES): Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC(F)(F)F)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: OXVCJMDEBARHAO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 532.61, ALogP 6.07, HBA 7, HBD 1, PSA 63, QED 0.34
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1cccc(F)c1
InChIKey: NXGFFJGTKNZQNN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.34, ALogP 2.01, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): O=C(CCc1cc(Cl)c(CN2C[C@@H](F)C[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: DPDGVKIIRCOGEZ-QZOOIAGPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 683.61, ALogP 1.41, HBA 9, HBD 6, PSA 157.04, QED 0.18
Compound (SMILES): COc1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1
InChIKey: AVFSRMCMMQIRAL-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 344.37, ALogP 1.9, HBA 5, HBD 3, PSA 99.1, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: RAUUGOZQJINUFH-BMRADRMJSA-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 DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 565.72, ALogP 6.05, HBA 7, HBD 2, PSA 98.26, QED 0.17
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(F)c3)c2cc1C
InChIKey: GLYMIAOGLSYVQB-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2CC(O)COc1ccc(Cl)cc1
InChIKey: ZXESKNOSJXNHPP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.88, ALogP 0.09, HBA 9, HBD 3, PSA 145.23, QED 0.42
Compound (SMILES): N#CCC1CCN(Cc2cccc(-c3cc4c(c(S(=O)(=O)Nc5ccsc5C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c3)OCC4)c2)CC1
InChIKey: CZRDKZHWMQNREJ-MHZLTWQESA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 693.85, ALogP 3.72, HBA 9, HBD 6, PSA 210.73, QED 0.08
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C3CC3)c2)c1)c1ccccc1
InChIKey: RLSMINBUAZTLNC-GKVSMKOHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 1.6 nM (pChEMBL 8.795999526977539)
Descriptors: MW 492.53, ALogP 4.8, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: GNZPXXVIJYZTAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)/C=C\C(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: HZWNTEIKOIMAGC-KOIKXXGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 488.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1cc(C)cc(C)c1
InChIKey: YGTOMOVTUKXXHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.61, ALogP 4.41, HBA 8, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc(CC(O)c3ccc(-n4cccn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: TZPKWRMAZWAGJN-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.42, ALogP 3.46, HBA 7, HBD 1, PSA 99.01, QED 0.4
Compound (SMILES): O=C(Cc1ccc(N2CCC(F)(F)C2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: WRNOOHMVZMXYDO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.41, ALogP 3.63, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: GWFZRGVIOWEPRA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 645.69, ALogP 5.91, HBA 8, HBD 2, PSA 109.83, QED 0.26
Compound (SMILES): O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)N/N=C/c1cccs1
InChIKey: KTPMOOUQJAWXDP-TUHFMUSMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 273.83 nM (pChEMBL 6.559999942779541)
Descriptors: MW 335.38, ALogP 2.62, HBA 4, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): CCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: FIDJHCPHMOGTHD-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.87, ALogP 5.1, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): COC(=O)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: QMFQFIWQIFUCEU-KXBFYZLASA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462, ALogP 1.8, HBA 8, HBD 2, PSA 103.61, QED 0.63
Compound (SMILES): CCN(CC)C(=O)SSC(=O)N(CC)CC
InChIKey: RBAXVJRSGWIFEH-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of GSTO1-1 (unknown origin) by enzymatic assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 264.42, ALogP 3.29, HBA 4, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): C=CC(=O)N[C@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIKey: IZIKXPZHFAJJMS-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 425.49, ALogP 4.09, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: SAZSHIZWRQABMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 542.42, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.27
Compound (SMILES): Cc1nnc(-c2ccc(O[C@H]3CC[C@H](NC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2)o1
InChIKey: AFUUIIKEMWORBM-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.46, ALogP 5.46, HBA 6, HBD 2, PSA 98.51, QED 0.49
Compound (SMILES): Nc1cccc(CCCCCC(=O)N2CCOC2=O)c1
InChIKey: JQEDEDGPUSQNNH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.34, ALogP 2.35, HBA 4, HBD 1, PSA 72.63, QED 0.64
Compound (SMILES): O=c1c2cc(F)cc(F)c2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: JMHPNBHNZPEAEI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 438.41, ALogP 5, HBA 6, HBD 1, PSA 77.35, QED 0.43
Compound (SMILES): Cl.NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: XHKMAKLCEMDCBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.28, ALogP 3.74, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: NHTICDZNLJNPOQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 436.88, ALogP 5.37, HBA 6, HBD 1, PSA 77.35, QED 0.41
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5ccsc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: WKFZMTSRRQSGEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human HPK1 (1 to 346 residues) after 30 mins in presence of ATP by indirect ELISA
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 380.48, ALogP 2.47, HBA 6, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NCC3CC3)CCc3ccccc32)c1
InChIKey: SGACZWDAIOQBIQ-HVNZXBJASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.6, ALogP 3.99, HBA 5, HBD 1, PSA 106.4, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(N6CCCCC6)cc5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: IJZOFYBLSXGWQH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 36970 nM (pChEMBL 4.429999828338623)
Descriptors: MW 700.88, ALogP 7.12, HBA 10, HBD 1, PSA 106.16, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1O
InChIKey: QNQXRLNOOGRQEB-FUJFFIKUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.5, ALogP 3.67, HBA 5, HBD 4, PSA 105.3, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1
InChIKey: BYHCVEJLZXEHHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.62, ALogP 4.8, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: GHSCLZBQMFGTOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 602.78, ALogP 7.28, HBA 6, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2[nH]1
InChIKey: COBXSLRIXGQVGS-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.68, ALogP 4.08, HBA 2, HBD 2, PSA 57.88, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(N)=S
InChIKey: MWKWYIXYEMQNOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.18, ALogP 1.25, HBA 3, HBD 3, PSA 79.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: YULCRADTUQIZIP-VYPVEMEHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1908.29
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCC21
InChIKey: KBWMVRCDIQNGHO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.52, ALogP 4.52, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/OC(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: USELSLDCXISBGL-IFMALSPDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.04, ALogP 4.24, HBA 6, HBD 3, PSA 129.56, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=NN1CCCCC1)C(=O)N2
InChIKey: OVELLXROARQHJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 259.31, ALogP 1.84, HBA 4, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: YSHHGKWVCIWVPB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.23, ALogP 1.75, HBA 5, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)Nc1c(ncnc1Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1F)N2
InChIKey: GJFUBNNDVSKVTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.55, ALogP 5.23, HBA 9, HBD 4, PSA 152.8, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccccc3)C2)cc1
InChIKey: DEKQULAMHDFDJQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(COc1ccc(C(=O)/C=C/c2cccs2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: PXWVJSPAMFHIST-CSKARUKUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 mins
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 419.46, ALogP 4.33, HBA 6, HBD 1, PSA 81.7, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(F)c(F)c1
InChIKey: VJBAAQBLDDDTGS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 = 850000 nM (pChEMBL 3.069999933242798)
Descriptors: MW 263.25, ALogP 2.68, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: JHZPLXPNLZAPIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.39, ALogP 3.48, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: DRGIZFGSEKSFIC-RSAXXLAASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Slow binding inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 substrate
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 335.45, ALogP 2.83, HBA 5, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: QENUHWRMVLGELI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 6423 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73