lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](O)(Cn1ccc2c(F)cc(-c3ccc(F)cc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HJAYGMAMUPGCNX-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.44, ALogP 5.87, HBA 4, HBD 2, PSA 78.05, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(C)c2=O)[C@H](O)[C@@H]1O
InChIKey: XFRAUSNVQULKEH-ROTUKVCOSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of purified Escherichia coli BL21 (DE3) ileRS incubated for 10 mins in presence of 14C-labeled isoleucine by radiolabel transfer assay
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 450.47, ALogP -3.08, HBA 12, HBD 4, PSA 192.18, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)C(=N)N)cc1
InChIKey: NHYHYJFJABWDRT-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 2.91, HBA 4, HBD 3, PSA 100.03, QED 0.47
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AEWLNZDAHFYTCD-JNNZJYSRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 710.1, ALogP 11.21, HBA 4, HBD 2, PSA 92.7, QED 0.1
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O
InChIKey: FSQGYGBQIPSEOT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 593.77, ALogP 0.24, HBA 10, HBD 5, PSA 172.52, QED 0.09
Compound (SMILES): Cc1ccc(SC2CCN(c3ncc(C#N)cc3NC(=O)c3ccccn3)CC2)cc1
InChIKey: VTSBNTNLGFPIDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.55, ALogP 4.67, HBA 6, HBD 1, PSA 81.91, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)cc1
InChIKey: GJSOFPNAZHUQAI-GOSISDBHSA-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 398.49, ALogP 2.28, HBA 5, HBD 0, PSA 76.88, QED 0.74
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1nc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)ncc1F
InChIKey: MJMGJMRBYPDOGA-MEDUHNTESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.86, ALogP 4.38, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): Cc1nn(CCCCC#N)nc1-c1ncnc2[nH]ccc12
InChIKey: OJCJWXWHCDOIAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate measured after 40 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 281.32, ALogP 2.22, HBA 6, HBD 1, PSA 96.07, QED 0.72
Compound (SMILES): CCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIKey: JJZRSCOFRNBQGS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 467.53, ALogP 3.63, HBA 7, HBD 1, PSA 106.84, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(NC3CCCCC3)ncc2F)cc1Cl
InChIKey: TWGARLKXIPBSMU-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 350.83, ALogP 4.77, HBA 5, HBD 2, PSA 59.07, QED 0.81
Compound (SMILES): CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
InChIKey: NHYXEHRLFDHBCG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDH E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.41, ALogP 2.64, HBA 7, HBD 1, PSA 93.98, QED 0.53
Compound (SMILES): Cn1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1
InChIKey: ITSAINWAGDYXGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.44, ALogP 3.27, HBA 7, HBD 1, PSA 96.07, QED 0.66
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(Nc4nccs4)ncc23)ccn1
InChIKey: PLFAFIGPXQHXOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 308.37, ALogP 3.53, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RKFGCZWTURNFPN-SVENNQHVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor by saphenous vein contraction assay
Measurement: EC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1539.93
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccc4c(=O)ccoc4c3)cc2C(F)(F)F)cc1
InChIKey: CHFJKTSSIYVLLZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.48, ALogP 5.15, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cc3c2C(=O)NCC3)c1
InChIKey: MCKWNSLSBBIMNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.48, ALogP 3.1, HBA 5, HBD 4, PSA 92.07, QED 0.67
Compound (SMILES): N#CC1CCN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC1
InChIKey: DEASOMVFEGTPLS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.1, ALogP 6.47, HBA 6, HBD 2, PSA 76.36, QED 0.4
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN)cc3)no2)noc1-c1ccccc1
InChIKey: VGOJUAZBTMIFKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.44, ALogP 4, HBA 7, HBD 2, PSA 111.2, QED 0.49
Compound (SMILES): O=C(NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: XUMIOPFRZHMENK-AYRHNUGRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.63, ALogP 3.81, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: SHFRGMSDEQYUHG-JHVJFLLYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 649.01, ALogP 3.35, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(Cl)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: CFTRQLKAHBITQD-NIULTJEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 670.04, ALogP 6.74, HBA 4, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): CN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CCC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: VEINSWQURJKEMM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.85, ALogP 2.64, HBA 5, HBD 3, PSA 119.05, QED 0.37
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: KNZXOLSGSOTKDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.36, ALogP 3.13, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AOWSQNOJEMYXKX-RNLUVVLZSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1571.76
Compound (SMILES): c1ccc(N2CCN=C2c2ccc(C3=NCCN3c3ccccn3)cc2)nc1
InChIKey: SGYSXKBMLKPJEL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with cells for 1 hr prior to viral infection for 1 hr followed by compound washout and subsequent compound addition measured after 48 hrs by hemagglutination test
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 368.44, ALogP 3.01, HBA 6, HBD 0, PSA 56.98, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: QNKFKUPQFLVBHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 371.91, ALogP 4.59, HBA 3, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: RGAIRSKRCFYXFB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 468.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.36, ALogP 5.61, HBA 3, HBD 0, PSA 34.47, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(CNc2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1)NO
InChIKey: PSLBYNPIDJYPNR-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.5, ALogP 5.42, HBA 6, HBD 4, PSA 133.18, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: SBNSIXNFBSYEBG-JYKFMECASA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1583.82
Compound (SMILES): OCCNCc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: JOTPSHMPFXYVCS-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.41, ALogP 2.6, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): Cc1cccc(-n2nccc2-c2cc(F)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: OXPMVNNPKCHSJE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.43, ALogP 4.6, HBA 6, HBD 1, PSA 77.21, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UWJIVFICFJJKOS-HUBRGWSESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 488.55, ALogP 1.43, HBA 10, HBD 3, PSA 120, QED 0.38
Compound (SMILES): COc1ccc(-c2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1OC
InChIKey: FCCLVMAOXQVMPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.45, ALogP 5.53, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\[C@@H]4OC4(C)C)CC[C@]3(C)C[C@H]12
InChIKey: HPDVXTMBSBRHFZ-WBBAMFPJSA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.54, ALogP 5.07, HBA 3, HBD 0, PSA 46.67, QED 0.39
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)n[nH]c2N1
InChIKey: QTOOKSRLNQPHCJ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(C2CN(Cc3nc4ccccc4[nH]3)C2)c1
InChIKey: MJBZPQJOEYXYMI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 17860 nM (pChEMBL 4.75)
Descriptors: MW 405.44, ALogP 2.28, HBA 6, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3Cl)c3ccccc32)cc1
InChIKey: JFLNFZQIUAHYTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.8, ALogP 5.35, HBA 3, HBD 1, PSA 59.3, QED 0.48
Compound (SMILES): CN1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1
InChIKey: RPQJCMRMDMKQDV-PXNMLYILSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 441.35, ALogP 3.54, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIKey: NTRCBEXHYIAYJI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.86, ALogP 0.68, HBA 6, HBD 1, PSA 103.44, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCn3c(C)ccc3C2C(C)C)cc1OC
InChIKey: OSTRZTYEZAEUCR-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.45, ALogP 4.06, HBA 4, HBD 1, PSA 55.73, QED 0.9
Compound (SMILES): CCN(CC)c1cc(-c2ccncc2F)nc2cnccc12
InChIKey: AEJYHANMUUPFRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.35, ALogP 3.68, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CN1CCc2ccc(OCCCN3CCCCC3)cc2C1=O
InChIKey: RPUSRDDSTMHMDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortex homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.42, ALogP 2.57, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CNc1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: BCVCLCPQUSSXAN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 301.3, ALogP 3.15, HBA 5, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BFIYTTKRFHHEPS-HGPRPZRGSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of recombinant porcine calpain 2 protease using BODIPY-FL casein as substrate measured at 30 secs time interval for 30 mins by fluorescence-based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 531.69, ALogP 3.75, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: RGHRCIQSZKIKQJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.52, HBA 8, HBD 1, PSA 105.45, QED 0.39
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C
InChIKey: HXCOUSZKZHLJDV-AKVMLJAXSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.46, ALogP 6.28, HBA 6, HBD 0, PSA 70.63, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIKey: OQSJGBSQFMXXBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.46, ALogP 3.17, HBA 8, HBD 1, PSA 99.75, QED 0.51
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: UXFLOMYTHHUSJH-UYVQBMAOSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1552.74
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@H]2N2CCNCC2)cc1
InChIKey: MSYBCGMSCHELMS-GOEBONIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 293.84, ALogP 2.11, HBA 3, HBD 2, PSA 27.3, QED 0.79
Compound (SMILES): O=C1NC(Cc2ccccc2)=NC2C1N=CN2CCc1c[nH]c2ccccc12
InChIKey: MNUXZVFMAVGUKB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 2.52, HBA 4, HBD 2, PSA 72.85, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCC[C@@H]1CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O
InChIKey: KIJIAZHWTIZXMV-BRLZVDOZSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of MraY in Staphylococcus aureus
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 783.96, ALogP 0.71, HBA 14, HBD 8, PSA 259.13, QED 0.07
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(C)Cc2ccccc2OC)cc1O
InChIKey: LOZMIHJSTMOVJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 662.87, ALogP 5.96, HBA 8, HBD 4, PSA 123.6, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NJAJCANBJMHORP-SFEGNYSDSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1601.79
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1
InChIKey: RMWSKRBLJAUOOY-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1
InChIKey: RJFITWNAPYZYNY-PXNMLYILSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.2, ALogP 1.98, HBA 4, HBD 2, PSA 78.76, QED 0.5
Compound (SMILES): Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)cc1
InChIKey: NPQDVUSKMAEVDL-GDNBJRDFSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 5.18, HBA 5, HBD 0, PSA 50.52, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccs4)n[nH]3)cc2)CC1
InChIKey: HQSFEKLGTJQIPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 0.327 nM (pChEMBL 9.479999542236328)
Descriptors: MW 339.47, ALogP 3.63, HBA 5, HBD 2, PSA 47.19, QED 0.76
Compound (SMILES): Cc1nc(CSC(c2ccccc2)c2ccccc2)cs1
InChIKey: BDIPZVQNUSNKPM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 91380 nM (pChEMBL 4.039999961853027)
Descriptors: MW 311.48, ALogP 5.47, HBA 3, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): N#Cc1ccc(NC2=Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)N2)cc1
InChIKey: PLEUHERUYNIDFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 3B reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template primer incubated for 1 hr followed by the addition of (DIG)-dUTP and biotin-labeled dNTPs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.82, ALogP 5.09, HBA 4, HBD 2, PSA 60.21, QED 0.64
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
InChIKey: LUNBFLFVKZCQRY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.33, ALogP 0.55, HBA 4, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIKey: SMWNOTWKMBPIIJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.11, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.22
Compound (SMILES): N#Cc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: XJCOFPCGWXCTBT-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.62, ALogP 2.97, HBA 6, HBD 2, PSA 96.67, QED 0.54
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4cccc(F)c4)c23)C1
InChIKey: CVXFYVPRUYHZGP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.55, ALogP 4.38, HBA 7, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O
InChIKey: YBIHVNADQSTKMY-HOTGVXAUSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.38, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HYCVXHVVBRZYLY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 1 hour at room temp on a plate shaker.
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.54, ALogP 4.4, HBA 5, HBD 1, PSA 73.05, QED 0.72
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2
InChIKey: KPMCKYLLJGRODE-SLEUVZQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-HG production incubated with compound for 48 hrs by D2HG assay kit based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.43, ALogP 4.43, HBA 8, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): COc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1
InChIKey: ZSVKRBSJGZUXBL-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.47, ALogP 5.84, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)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]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PJNUONUAGLSCPQ-ZDZXAIQQSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1646.85
Compound (SMILES): NC(=O)c1cccc(-c2cnn3ccc(NCc4ccncc4)nc23)c1
InChIKey: UDWWNEBYWOJDDT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.38, ALogP 2.5, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S
InChIKey: NZUUNLGIKOLXCV-NUJZUDFISA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant GST-tagged LAR (catalytic domain 1275 to 1613 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 29120 nM (pChEMBL 4.539999961853027)
Descriptors: MW 643.58, ALogP 7.56, HBA 5, HBD 2, PSA 82.63, QED 0.13
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCc3c([nH]c4ccccc34)C2)C1
InChIKey: YKAXUCWXYCNPAW-GFCCVEGCSA-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 309.37, ALogP 1.79, HBA 3, HBD 2, PSA 75.16, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1
InChIKey: UHLRTBUQNQGWLS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 422.48, ALogP 5.21, HBA 4, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): NC(=S)N/N=C/c1cc(COC(=O)c2ccccc2)cs1
InChIKey: ZLAWCZAPTKZJEO-FRKPEAEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 319.41, ALogP 2.27, HBA 5, HBD 2, PSA 76.71, QED 0.38
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: DTSFWGSGVLNQNG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 497.64, ALogP 4.2, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: SUYUMMYRUNYMNH-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 CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 561.13, ALogP 5.82, HBA 6, HBD 1, PSA 72.26, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccn2)cc1
InChIKey: KPIBTNPKDISVCM-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 29370 nM (pChEMBL 4.53000020980835)
Descriptors: MW 489.6, ALogP 0.89, HBA 6, HBD 4, PSA 146.36, QED 0.36
Compound (SMILES): O=C1C=C(SCCO)C(=O)c2ccccc21
InChIKey: IBLOZMPODBITIK-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.28, ALogP 1.68, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COC(=O)CN(C(C)=O)C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl
InChIKey: GSPWQWXABHYRBK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 529.82, ALogP 5.47, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1sc(C3CCOCC3)c(Cc3ccccc3)c1COC2
InChIKey: AOEYEBQEUBFUGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.5, ALogP 4.15, HBA 6, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2cc1O
InChIKey: QPSULSJAUWKSBP-SNAWJCMRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3c(c2)OCO3)cc1NS(C)(=O)=O
InChIKey: PMSSPSHEQLGBTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.34, ALogP 1.86, HBA 6, HBD 1, PSA 86.75, QED 0.92
Compound (SMILES): COc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1OC
InChIKey: WBHPMBQELUEIIV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: STING Biochemical [3H]cGAMP Competition Assay: The individual compounds described in the Examples herein are defined as STING agonists by (i) binding to the STING protein as evidenced by a reduction in binding of tritiated cGAMP ligand to the STING protein by at least 20% at 20 uM (concentration of compound being tested) in a STING Biochemical 13H1-cGAMP Competition Assay and (ii) demonstrating interferon production with a 6% or greater induction of IFN-β secretion at 30 uM in the THP1 cell assay (where induction caused by cGAMP at 30 uM was set at 100%).The ability of compounds to bind STING is quantified by the ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Hi-Five cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: EC50 = 7671 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.36, ALogP 3.21, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1
InChIKey: ZPTCDLHDLQDUPO-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 = 316 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 3.75, HBA 7, HBD 1, PSA 100.22, QED 0.52
Compound (SMILES): CCOC(=O)c1c2c(n(C)c1CO)C(=O)C(=O)c1ccc(Br)cc1-2
InChIKey: BOFZGPGCTNSPHN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 392.21, ALogP 2.5, HBA 6, HBD 1, PSA 85.6, QED 0.64
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=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](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)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)NC1=O
InChIKey: LOMPRBGMHMAORG-AWPBVRHZSA-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 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2883.5
Compound (SMILES): O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1F
InChIKey: OSPDCWDTMCBZSL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.75, ALogP 2.1, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CFSAYQVTXBMPRF-LJQANCHMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCCCC2
InChIKey: KKYOODHRVFHQHE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.41, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CS(=O)(=O)CC2
InChIKey: BJVGHBKPXLKACQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.79, ALogP 4.9, HBA 10, HBD 2, PSA 121.69, QED 0.23
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(F)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: JZLNZEVAECCCDJ-CXEQAMIMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.53, ALogP 4.63, HBA 10, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): C=C1CC[C@@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: IHTGVCLMNANZOA-IVSAIRAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.39, ALogP 3.41, HBA 3, HBD 1, PSA 63.6, QED 0.64