lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: LXZMFTCTPCSIJD-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(C)C)C(N)=O
InChIKey: JLPKWLWMLMLBRK-URQAAJBBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 953.16, ALogP -1.87, HBA 12, HBD 13, PSA 360.84, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)C)C(C)C
InChIKey: NLAXOGLUQRKRHF-IUAJZMENSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1731.08
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(N3CCN(C4CCC4)CC3)ccc21
InChIKey: FTLMEDJIWYEYEA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.54, ALogP 3.11, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NP(=O)(OC)OC)CC4)cc3n2)cc1Cl
InChIKey: VTWLYDPRJFWERB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 494.92, ALogP 4.63, HBA 8, HBD 1, PSA 86.56, QED 0.45
Compound (SMILES): COC(=O)CN(CC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: GROWLGBJYGHHBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells co-expressing A2A receptor assessed as reduction in sumanirole-induced response after 90 mins by DMR analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1658.95
Compound (SMILES): O=C(NO)c1cc(F)c(Cc2nnc(-c3ccncc3)s2)c(F)c1
InChIKey: IVTRXZVFBYYIOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.33, ALogP 2.59, HBA 6, HBD 2, PSA 88, QED 0.56
Compound (SMILES): COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: IFCRCMQRVAROBG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.43, ALogP 1.96, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RUTZVXGWFOGYIK-AKJWTYPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 923.17, ALogP 3.1, HBA 11, HBD 7, PSA 221.78, QED 0.07
Compound (SMILES): CCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: SKNUERAZFIZQQW-WPDLWGESSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
Descriptors: MW 432.61, ALogP 4.98, HBA 3, HBD 3, PSA 60.16, QED 0.21
Compound (SMILES): CN(C)c1ccc(C(=O)N2Cc3ccc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: DUQHYFJHWKPYMW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.63, ALogP 3.06, HBA 5, HBD 2, PSA 76.12, QED 0.52
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccn3)ccn2)C1
InChIKey: HPFRCLKDIDSUOB-CYBMUJFWSA-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 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2[nH]ccc12
InChIKey: KIMWAYXJZAYMIJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced calcium mobilization incubated for 90 mins in presence of ATP by YO-PRO-1 dye based tetra FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 453.85, ALogP 3.43, HBA 5, HBD 2, PSA 83.14, QED 0.62
Compound (SMILES): CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnn12
InChIKey: YASCKFXNGQOGHI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 414.47, ALogP 4.31, HBA 6, HBD 3, PSA 114.41, QED 0.42
Compound (SMILES): CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: CEQATFCHHAGXRX-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 408.5, ALogP 2.93, HBA 6, HBD 1, PSA 70.72, QED 0.64
Compound (SMILES): CCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: ZPNOUFCAZBAVMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.52, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIKey: ZCHUKEQXQUAPHW-SSEXGKCCSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to FC-tagged human PDL1 by SPR assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.62, ALogP 4.93, HBA 7, HBD 3, PSA 124.7, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIKey: FRTMSTLLVUVSOS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.54, ALogP 5.43, HBA 5, HBD 0, PSA 86.51, QED 0.18
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CO1
InChIKey: IUMONGPGCXVDPB-HNJNHCNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 492.35, ALogP 3.61, HBA 6, HBD 2, PSA 98.83, QED 0.64
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIKey: XMAQIRLQRUAWMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 60120 nM (pChEMBL 4.21999979019165)
Descriptors: MW 419.53, ALogP 2.67, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(Cl)cc1C)c1ccccc1OC(F)(F)F
InChIKey: XCZDTXNUWCTTBQ-FSJBWODESA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.78, ALogP 4.47, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O
InChIKey: UNPLREWLHBUEMG-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 452.47, ALogP 3.25, HBA 5, HBD 3, PSA 127.17, QED 0.39
Compound (SMILES): NC(=O)c1ccccc1C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MWBOZHQREKOXTD-UUIJQPLXSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZICAXWIQRYLLOS-SFDWMWKESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2602.03
Compound (SMILES): O=C(NO)c1ccc(C2(NC(=O)c3nc(-c4nccs4)sc3C3CC3)CC2)cc1
InChIKey: WVCZRDIDYOCLED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 22.33 nM (pChEMBL 7.650000095367432)
Descriptors: MW 426.52, ALogP 3.68, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: NGVJFCSAEWHFBV-ZWOKYPKOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 940.12, ALogP -1.52, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1
InChIKey: HUICPWGBGIIDPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.29, ALogP 3.17, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1nc2ccc(Br)cc2cc1C(c1cccc2c1OCO2)C(O)(CCN(C)C)c1cccnc1OC
InChIKey: BSRVKFLFLKCSCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.48, ALogP 5.11, HBA 8, HBD 1, PSA 86.17, QED 0.29
Compound (SMILES): COC1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: ALFRIZNFLZQBHO-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.39, ALogP 0.77, HBA 7, HBD 1, PSA 97.52, QED 0.75
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)c(F)c4)c12)CCC3
InChIKey: NSTWDUXVTYXBJD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 401.45, ALogP 3.81, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O
InChIKey: CLBZOXNFDJCREI-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 273.29, ALogP 1.6, HBA 5, HBD 3, PSA 99.2, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)c4ccncc4)c3c2)cc1OC
InChIKey: IZGIDJOQCSRNED-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.4, ALogP 3.89, HBA 5, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1
InChIKey: XLYJDADVPNRGRF-QFIPXVFZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.5, ALogP 2.29, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): Cc1onc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: HFJCYKKLZCGTAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): C=C(CC1c2ccccc2C(=C)CN1Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
InChIKey: VHOYKSDMDJBJMB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using peptide substrate measured after 1 hr
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.63, ALogP 7.19, HBA 3, HBD 2, PSA 58.36, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WVAMBAWFDOYFOD-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: DOFZSIJMSZOTTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.3, ALogP 2.98, HBA 4, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): Nc1nc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1
InChIKey: OKRJQIVXJXLUMZ-LZYBPNLTSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.34, ALogP 0.15, HBA 10, HBD 4, PSA 142.01, QED 0.45
Compound (SMILES): NCc1cc(=O)c2cc(-c3ccc(C(F)(F)F)nc3)ccc2[nH]1
InChIKey: PBPGCYDYIQKUSY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 319.29, ALogP 3.07, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)cc1
InChIKey: LPLAHTFFLPLMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DRCQLRCTICYAAL-WOJBJXKFSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.56, ALogP 2.9, HBA 7, HBD 5, PSA 186.48, QED 0.07
Compound (SMILES): CCNC(=O)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: OZDLKPFBWPYTBI-VBKFSLOCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.56, ALogP 4.05, HBA 7, HBD 3, PSA 120.33, QED 0.33
Compound (SMILES): NCc1cc(O[C@@H]2CCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: GZGODQFNMCWYCA-PFEQFJNWSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 380.37, ALogP 3.24, HBA 4, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC1CC(=O)N(CC)C1=O)C(N)=O)C(C)(C)C)C(C)C
InChIKey: GZDHWYFVVONSBL-BVMSKURISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2660.14
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: REIUSODTVBSVPQ-ALHNEKMOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.43, ALogP 2.76, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1ccc(Cl)cc1
InChIKey: JFWBMROLIAMPRR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.76, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): C[Si]1(C)CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(C3CCCCC3)n2)CC1
InChIKey: KWICTXLYMFFNGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.61
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)cnn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIKey: XTIXQNWFQZYGNL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.38, ALogP 1.67, HBA 6, HBD 2, PSA 105.81, QED 0.74
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C(=O)N(C)C)cc4F)cc3s1)CCNC2
InChIKey: ZQYAQPQBIDRZKZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 581.74, ALogP 4.74, HBA 8, HBD 3, PSA 95.59, QED 0.23
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)NCC4CC4)CC[C@@]3(C)CC[C@H]21
InChIKey: XVTLHDIVQKIZDR-DMRQYYOESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.72, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: STEZWIXGPSDPIM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 443.95, ALogP 5.66, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CC1
InChIKey: ZZAWMNWRQROJSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.35, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3cccc(F)c3)c2C)n1
InChIKey: CGZBVCQIFZRPGT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.4, ALogP 2.59, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: ZTDBHWGOQHAIQU-KTRLZBNJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 839.95, ALogP -2.3, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1
InChIKey: TWUAZGWGHKZNTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.94, ALogP 5.26, HBA 7, HBD 3, PSA 92.16, QED 0.33
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOC[C@@H]2C)n1
InChIKey: MWOTYENQWQSOQV-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: IUHBFLKYNSGIJU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.82, ALogP 8.75, HBA 4, HBD 0, PSA 42.01, QED 0.14
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MDWMQNUVZXFTRT-ORZGUCGRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 7245 nM (pChEMBL 5.139999866485596)
Descriptors: MW 725.85, ALogP 1.57, HBA 9, HBD 7, PSA 211.08, QED 0.15
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCc3ccncc3)c2C)n1
InChIKey: NULNPJIYPUICTK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.43, ALogP 1.52, HBA 6, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4/C(=C\C=C\12)C(=O)N[C@@H]4C[C@@]3(C)O
InChIKey: PJZFGPOCHXWXPJ-FOXFGUCOSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.56, ALogP 4.7, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(C)c2cnccc21
InChIKey: WWSVFSVYBGWGPQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.8, ALogP 3.89, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KNYDBBTVBDMOBY-LKFNZBEVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2900.55
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CCNC2
InChIKey: FHWYOVUTYXPXSE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.5, ALogP 4.58, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: JGOXDZKTJSZRAZ-OAQYLSRUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 7706 nM (pChEMBL 5.110000133514404)
Descriptors: MW 503.55, ALogP 2.41, HBA 8, HBD 2, PSA 127.59, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)OCCc1ccccc1
InChIKey: OQAIHFQZBWKWSF-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.76, ALogP 4.14, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(C(F)(F)F)c(CN)c3)ccc12
InChIKey: MWZAFNMVLDEGCT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.34, ALogP 4.27, HBA 3, HBD 2, PSA 64.93, QED 0.74
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@H](C(=O)N(C)C)CC1
InChIKey: OERBBJNCYLZGNX-KBAYOESNSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.61, ALogP 6.08, HBA 6, HBD 2, PSA 93.37, QED 0.38
Compound (SMILES): CO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: XWVPFMAEIFLCFQ-OIFRRMEBSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.65, ALogP 4.98, HBA 5, HBD 0, PSA 63.29, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CCC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XMOQLHXAZBVWTE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.49, ALogP 2.3, HBA 6, HBD 1, PSA 107.67, QED 0.84
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NC(CO)CO)cc21
InChIKey: BQCORQCICXLQEY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.47, ALogP 2.22, HBA 6, HBD 4, PSA 107.61, QED 0.33
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cc(C(=O)NCc4ccc[nH]c4=O)c4cnn(C(C)C)c4c3)cn2)CC1
InChIKey: YLBRTKGFZSQIST-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.65, ALogP 3.83, HBA 7, HBD 2, PSA 99.15, QED 0.39
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: SBXXUMARFCZQCG-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)c(F)c1
InChIKey: WMHRZQKAJIGZJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.46, ALogP 3.89, HBA 7, HBD 1, PSA 100.22, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: STARCPGIQQHSJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.57, ALogP 2.38, HBA 7, HBD 1, PSA 107.52, QED 0.63
Compound (SMILES): Cc1cccc(Cl)c1-n1cnc2nc(SCc3ccc(F)cc3)sc2c1=O
InChIKey: IOKHATZXYCFECS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.92, ALogP 5.24, HBA 6, HBD 0, PSA 47.78, QED 0.43
Compound (SMILES): CC(C)c1ccc(-n2c(N3CCN(C)CC3)nc3c(F)cccc3c2=O)cc1
InChIKey: RYOQWKWQZYVRRB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.47, ALogP 3.4, HBA 5, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C(N)=O)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZROXQAXIITUGFK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.5, ALogP 1.09, HBA 9, HBD 2, PSA 144.27, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCC2)cc1
InChIKey: ZBPVVIZXILGRHZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.57, ALogP 6.02, HBA 6, HBD 1, PSA 59, QED 0.33
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1F
InChIKey: JIJZMMYXPAJDKB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 272.31, ALogP 2.04, HBA 5, HBD 2, PSA 99.62, QED 0.81
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: WGYMHOHXYFNEML-LKEKGNENSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1647.88
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(O)CCCCC3)cc21
InChIKey: YETBBNFGWXXECV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.56, ALogP 5.49, HBA 4, HBD 2, PSA 58.28, QED 0.44
Compound (SMILES): COCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: SLQFJJPGHZGRSX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 412.87, ALogP 4.59, HBA 5, HBD 1, PSA 69.68, QED 0.52
Compound (SMILES): CCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1
InChIKey: WLXUAGIRJMUEEW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 196.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 405.49, ALogP 5.44, HBA 4, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4F)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NUIREDNSNJLJHF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.55, ALogP 2.74, HBA 9, HBD 1, PSA 104.42, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(N)=O
InChIKey: AVSZOFXNNDIXRT-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1017.2
Compound (SMILES): CC[N@+]1(C[C@@H](CC(=O)[O-])c2cccc(-n3nc(C)cc3C)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: ZHDLQWCRZPIIAQ-YXOCPYSXSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.7, ALogP 3.96, HBA 6, HBD 1, PSA 82.87, QED 0.41
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ZSWCNDIWZUXOFA-UDWIEESQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 349.35, ALogP 3.15, HBA 5, HBD 2, PSA 104.83, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: NUJALWVOCRMDBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.41, ALogP 1.33, HBA 4, HBD 2, PSA 109.57, QED 0.86
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCC3
InChIKey: PNZZAWRNTIFJFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.47, ALogP 2.6, HBA 6, HBD 0, PSA 53.23, QED 0.67
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: IHHUWQFLGMACJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 406.57, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.66
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](F)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: ZUAOLTHDGJCIFZ-BBJMJUQQSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 797.83, ALogP 1.86, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): CNC1CCN(c2ccnc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)n2)CC1
InChIKey: VAYFAYGJWUSNSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 563.11, ALogP 3.98, HBA 10, HBD 1, PSA 83.29, QED 0.36
Compound (SMILES): Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1Cl
InChIKey: VXDNJGCGUCMVCS-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 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 316.81, ALogP 4.38, HBA 4, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIKey: CYOHODGTQMPZMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 551.45, ALogP 2.81, HBA 7, HBD 1, PSA 100.43, QED 0.59