lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O
InChIKey: DDOXBUYDTIDQIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.29, ALogP 1.8, HBA 6, HBD 2, PSA 122.11, QED 0.62
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: XNRXQZJUVXBXEH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.51, ALogP 1.81, HBA 10, HBD 4, PSA 138.47, QED 0.31
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12
InChIKey: MLVOHXSGOFUEGR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 621.76, ALogP 5.25, HBA 6, HBD 3, PSA 124.84, QED 0.17
Compound (SMILES): NP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: JYQGMEIZPFBRJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 312.29, ALogP 1.19, HBA 4, HBD 2, PSA 112.48, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c1
InChIKey: GSCIYRUDJIFMOT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 2.82, HBA 6, HBD 4, PSA 108.04, QED 0.51
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: XOIXKPAMOCOEMO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 523.6, ALogP 6.67, HBA 6, HBD 1, PSA 59, QED 0.25
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1cccc(C(=O)O)c1
InChIKey: BPIHWBYXCGBWQE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.23, ALogP 1.55, HBA 4, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OPBVCSJIFBNFSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): Cn1c2c(c(=O)n1C)CN(C(=O)c1ccc(C(=O)O)cc1)CC2
InChIKey: ARUGZPDALFGNNI-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NADP and formaldehyde incubated for 30 mins by NADP-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.33, ALogP 0.62, HBA 5, HBD 1, PSA 84.54, QED 0.88
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12
InChIKey: ILGXIHCYMHMQRI-OBPILZPTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 330.17, ALogP 0.58, HBA 7, HBD 3, PSA 110.08, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: URRVKMJUMYIPNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.77, ALogP 3.59, HBA 4, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CC=CCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: LFJQRKMIGRCACZ-XRIOVQLTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 313.39, ALogP 2.27, HBA 5, HBD 3, PSA 86.46, QED 0.63
Compound (SMILES): CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F
InChIKey: SQZSNZZALOBTRY-IAGOWNOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: IBSPXLZTKJQZHV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.45, ALogP 3.61, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1
InChIKey: SYWOSMAZYBMFGU-LYBHJNIJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 566.83, ALogP 7.85, HBA 6, HBD 1, PSA 62.24, QED 0.08
Compound (SMILES): Cc1cnc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCO[C@H](C)C2)cn1
InChIKey: CITRKOBJFDHRPV-RHSMWYFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 441.46, ALogP 5.03, HBA 6, HBD 0, PSA 65.72, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HBQUKQDRTABDGO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.4, ALogP 2.46, HBA 6, HBD 1, PSA 88.29, QED 0.69
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3=O)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SLRZFXLAHRZNKW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.04, ALogP 5.09, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1
InChIKey: OAHBELSQDGUQDO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 395.47, ALogP 3, HBA 8, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: HAUFWBDOCGZCSG-KJRYQUSPSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 710.9, ALogP 2.83, HBA 8, HBD 5, PSA 225.32, QED 0.08
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)cc1
InChIKey: VZHPNWDSQYCLOK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 77.42 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.41, ALogP 3.7, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3cc(OCCOCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: ATLHCIRVSZLKAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 4.35, HBA 6, HBD 0, PSA 61.14, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CC(C(F)(F)F)CC(C(F)(F)F)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: PZPLISOQINUWDT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.41, ALogP 3.68, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIKey: NLZHOJOCWCLWFT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.44, ALogP 1.73, HBA 8, HBD 2, PSA 110.08, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: QKWZDCUTBZBHRP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.49, ALogP 0.01, HBA 8, HBD 1, PSA 125.67, QED 0.6
Compound (SMILES): O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1
InChIKey: VIKPJXVYULNEFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 1.83, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): NC(=O)c1cnc2cc(Cl)c(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: XCXQCDZGZFSADX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.85, ALogP 3.64, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(=O)[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@H]3CCSC[C@@H](C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC3=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: UJYOOKYBRNTUBA-RLGIXCFVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 3535.97
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: ZTZUXMWIAWAVKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 300.19, ALogP 1.02, HBA 5, HBD 2, PSA 92.16, QED 0.64
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KYASUVSAKOTGNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.11, HBA 7, HBD 1, PSA 82.09, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1
InChIKey: JYPYFLTYYNRKCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.38, ALogP 4.06, HBA 3, HBD 1, PSA 41.4, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CC2CCC1C2)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: DBHSDDXPCJTVTM-ULZPBXQNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 656.83, ALogP 4.84, HBA 6, HBD 3, PSA 165.66, QED 0.1
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: JGPNGJBEAKRZLM-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.68, ALogP 2.54, HBA 9, HBD 1, PSA 107.55, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIKey: FGNDKGSLOSUOSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C3CCc4ccccc43)c2C)n1
InChIKey: JLMVCSCQOLCBQN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.42, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(N(CC(C)(C)C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KJXWBDJAUBXVCV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.45, ALogP 3.49, HBA 4, HBD 2, PSA 81.08, QED 0.86
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1nc(N)cnc1C
InChIKey: RHEHBUAQMDRKJY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 1, PSA 87.06, QED 0.6
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: SQNFBHHUFBYYEC-IXERFSINSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 828.93, ALogP 6.72, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-VGSWGCGISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: UKLJZUSKXPWEBI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.39, ALogP 2.25, HBA 5, HBD 1, PSA 83.88, QED 0.86
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIKey: IJNMRIYHRCSVCO-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) by isothermal calorimetry
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): COc1cccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)c1
InChIKey: DFEDSIFLBPLNGY-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 394.47, ALogP 4.84, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1Cc1ccccn1
InChIKey: AZFOKQFMOPFJSH-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 0.92, HBA 6, HBD 1, PSA 86.84, QED 0.85
Compound (SMILES): CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: WZIZMFJEBARBSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.54, ALogP 2.92, HBA 9, HBD 1, PSA 83.71, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(I)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: WDSXFPOBWVVWRC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.14, ALogP 4.04, HBA 6, HBD 0, PSA 91.29, QED 0.37
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1
InChIKey: QZCNIPPNUYMMDD-OQLLNIDSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.48, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C
InChIKey: JUZUEPSGONCUDA-XZOQPEGZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 449.55, ALogP 3.14, HBA 4, HBD 3, PSA 100.29, QED 0.41
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1
InChIKey: RZEPGTDUDJXOHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.61, ALogP 8.82, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): O=C(Nc1ccccn1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: JOSMMVJZGNXVKW-DEDYZTHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 461.52, ALogP 2.41, HBA 7, HBD 4, PSA 115.15, QED 0.55
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: YBFYIGOTVSGBLQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using pNP-TMP as substrate measured every 2 mins for 60 mins by fluorescence analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)ccc(F)c3[nH]2)n1
InChIKey: DZAFVPYQVQOQFQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: YAZKEPOZLAQNAO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.35
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: IZCFERYAEIDCSD-LEWJYISDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 447.48, ALogP 5.27, HBA 3, HBD 2, PSA 64.92, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(Cl)cc4)c3=O)noc1-2
InChIKey: ZQUHYCBRBBBCIH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.94, ALogP 4.54, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): CSCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PCUHSZCTFUWPTA-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.45, ALogP -1.89, HBA 12, HBD 4, PSA 188.7, QED 0.42
Compound (SMILES): CCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZBNZAPRZMAAIIX-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.17, ALogP 0.74, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): C/C(=C(\C#N)C(N)=O)c1ccc(Cl)cc1Cl
InChIKey: MJNZHUHCIXDTLG-TWGQIWQCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABA-A alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.1, ALogP 2.78, HBA 2, HBD 1, PSA 66.88, QED 0.65
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1
InChIKey: GVHCILCLTWXBGA-RBUKOAKNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.52, ALogP 3.95, HBA 6, HBD 2, PSA 75.18, QED 0.5
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC
InChIKey: LHAWTHGNVBVCQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 486.57, ALogP 3.75, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O
InChIKey: VVJGEJVGPIRMKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM stimulated calcium flux pre-incubated for 1 hr followed by BCR/anti-IgM stimulation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.57, ALogP 5.92, HBA 3, HBD 3, PSA 99.42, QED 0.28
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCCC1
InChIKey: BJAGLRQJFJPIDD-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 344.42, ALogP 1.66, HBA 6, HBD 2, PSA 95.91, QED 0.88
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C
InChIKey: JAWJMZJAKFIUGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCc1c[nH]c(C(=O)NCCCCN2CCN(c3cccc(CC)c3Cl)CC2)n1
InChIKey: JPKJFRLOQQTEPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 417.99, ALogP 3.52, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: OYGJBQURZPTNSK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.36, ALogP 3.1, HBA 4, HBD 1, PSA 55.12, QED 0.95
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)sc2n1.Cl
InChIKey: UKZCAMRHIWMBCV-QLOBERJESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.55, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1cc(F)c(-c2ccccc2C(=O)O)cc1F
InChIKey: SYHXTELYVKDCHI-VWLOTQADSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.65, ALogP 5.5, HBA 6, HBD 3, PSA 93.45, QED 0.26
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(Nc3cc(C)nc4ccccc34)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: GTRZYOUQHDCZMS-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 590.86, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.16
Compound (SMILES): Cc1c(C(=O)N2CC3CN(C)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CWRZOOGLOAVDNN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.41, ALogP 0.15, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1
InChIKey: CHLBNXPPNHVPGO-WOJBJXKFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NBZNCYSXHUWFAK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 470.53, ALogP 3.43, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C#N)cc2)o1
InChIKey: OSEUNODZZSVYFB-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 3, PSA 135.67, QED 0.16
Compound (SMILES): NCc1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: QCDMXSAWAIIPTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.45, ALogP 1.73, HBA 4, HBD 2, PSA 56.51, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLGTNPOIHSCND-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)O)C(C)C
InChIKey: LRQPUGFHAACUMH-SSSWZJSRSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.6, ALogP 6.25, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2c(C)cc(-c3cccnc3)cc12
InChIKey: YDQLEGZJDZWLNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.48, ALogP 4.55, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: OXVGBCWKEFLKEE-UUASQNMZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 474.31, ALogP 4.7, HBA 7, HBD 1, PSA 85.2, QED 0.55
Compound (SMILES): Cn1cnc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: BXFCYQULLLLSKF-ZODIEJGPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.47, ALogP -0.89, HBA 13, HBD 3, PSA 186.29, QED 0.41
Compound (SMILES): CCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc(C)n[nH]3)cc2)c1C(N)=O
InChIKey: LTKXCXFALXANGC-QZTJIDSGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: FLAP Binding Assay (Test A): Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591. IC50 values were determined by plotting % inhibition versus log compound concentration and using a one site dose response model.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.53, ALogP 3.33, HBA 6, HBD 3, PSA 135.76, QED 0.48
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIKey: NQZOJXGMQPORJH-QHCPKHFHSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis
Measurement: Kd = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 481.57, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: CLYZLUAUBTXCPL-GOSISDBHSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 568.6, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.3
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QKJLXHNKHNDHAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 512.55, ALogP 4.35, HBA 9, HBD 2, PSA 123.3, QED 0.36
Compound (SMILES): CN(C)c1ccc2c(c1)SC1=CC(N(C)C)C=CC1N2.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: XEENBSUEYQLAGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau aggregation (unknown origin) assessed as inhibitory constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.43, ALogP 3.02, HBA 4, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC2(CC(N3CCC(c4ncccc4OC)CC3)C2)C1
InChIKey: BLWDTUMJQJGQSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human Muscarinic acetylcholine receptor M2 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.28, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: NMGFFVQINWQZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
InChIKey: WEFAJZMOKCWZDL-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation preincubated for 5 mins followed by AITC addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 564.68, ALogP 6.44, HBA 5, HBD 0, PSA 60.47, QED 0.27
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4c(OC)ccc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: UKAGLCCFNDEZAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 435.51, ALogP 3.48, HBA 8, HBD 1, PSA 95.5, QED 0.48
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: MXLBGHWQAVPECV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 581.81, ALogP 7.42, HBA 7, HBD 3, PSA 96.76, QED 0.14
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: YAURWMTXYJBMEC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)c(F)c2Br)Sc2ncccc21
InChIKey: KKODXJPWGUKQDE-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 566.41, ALogP 5.39, HBA 9, HBD 2, PSA 110.12, QED 0.28
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C)CC2)c1
InChIKey: HNMDMLNEALPPKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 268.79, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: PJHLFOBDSFTTTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1
InChIKey: XBJCGFCUIMJMDK-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 392.85, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1C
InChIKey: JBABULRUFNVNMI-ZGDAMVGESA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 807.9, ALogP 2.47, HBA 8, HBD 4, PSA 186.56, QED 0.32