lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1F
InChIKey: YMPAZBDCVIJUGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: JFYSITYEIVQUDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: BCSTVTWCJVHOHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: DRDLWSKOXFKMGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)c1
InChIKey: RWDTXNWUIIDZSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21
InChIKey: IYDPIUJNHMAJPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.56, ALogP 4.35, HBA 6, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
InChIKey: KNVIUMWNYXDULF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 499.55, ALogP 3.5, HBA 9, HBD 1, PSA 110.02, QED 0.4
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KQJPZLNOKCNFSE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1
InChIKey: OKEWIHVRDQJMQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.52, ALogP 3.49, HBA 8, HBD 1, PSA 100.79, QED 0.44
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2C)n(C)c(=O)n3C)cc1
InChIKey: RFSPUQBCFUGQNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): CCCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)n3C)cc1
InChIKey: KHLUGFACEWXWPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 4.27, HBA 8, HBD 1, PSA 100.79, QED 0.37
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(C)cc2)n(C)c(=O)n3C)cc1
InChIKey: KQSRECQUCFZXKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: GFOBMGVVDGTGAJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human BRD4 bromodomain 1 expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccoc2)c1
InChIKey: HEMBESATTQDKPY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human BRD4 bromodomain 1 expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.4, ALogP 4.5, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIKey: GTJKBLFFCRMRAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human BRD4 bromodomain 1 expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.39, ALogP 3.38, HBA 5, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12
InChIKey: OZMKCTFOIBLWOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by RFMS assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 289.68, ALogP 2.47, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PLQDLMAFBDRQSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCC3)c2)nc2cnccc12
InChIKey: ARDXICZNEUJDDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by RFMS assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.32, ALogP 2.42, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12
InChIKey: IALMMJCSQDGXBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.37, ALogP 2.89, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
InChIKey: ZTYRLXUTLYBVHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
InChIKey: WUATWIOJLCSPRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by RFMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1
InChIKey: FUJZJWQLQGXDEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using mephenytoin as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 491.1
Compound (SMILES): Cl.NC1CCC2(CC1)C1CC3CC(C1)CC2C3
InChIKey: RSQLILFNXACYFU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus wild type M2 proton channel infected in Xenopus laevis oocytes after 2 mins by TEVC assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 219.37, ALogP 3.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of peripheral-type benzodiazepine receptor (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.92, ALogP 4.36, HBA 7, HBD 0, PSA 69.37, QED 0.6
Compound (SMILES): NC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: FCVSCBFMVWNZGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 277.33, ALogP 2.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: GRFHEJWFORZSDZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 291.35, ALogP 2.92, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MOZBWPNPQUIIOP-WOUKDFQISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.32, ALogP -1.36, HBA 9, HBD 4, PSA 131.34, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIKey: FWILDXURZVZYSC-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble MICB shedding after 24 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 544.63, ALogP 1.4, HBA 8, HBD 4, PSA 164.1, QED 0.19
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1
InChIKey: UGVOWFLXYXPRQV-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble ULBP3 shedding after 24 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.51, ALogP 0.11, HBA 7, HBD 2, PSA 116.98, QED 0.53
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DNWPSPOTOOQJAD-RPBOFIJWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant full length human PDE3B using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.6, ALogP 5.52, HBA 6, HBD 1, PSA 65.76, QED 0.4
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HLJDFQMSWCGSIM-SJORKVTESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant full length human PDE3B using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 481.48, ALogP 4.27, HBA 7, HBD 1, PSA 78.65, QED 0.6
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OUNXNLRJDVSZSN-MOPGFXCFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant full length human PDE3B using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.49, ALogP 4.88, HBA 6, HBD 1, PSA 65.76, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: FENXDXHDXYVGRJ-BLVKFPJESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 bromodomain 2 L383A mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.89, ALogP 3.94, HBA 7, HBD 0, PSA 78.6, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RJKWLGFYXTZMOU-RPWUZVMVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant full length human PDE3B using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.58, ALogP 4.92, HBA 7, HBD 1, PSA 78.65, QED 0.43
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.O=P(O)(O)O
InChIKey: ZPIAAFIYOPWWJL-RFPXDPOKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of recombinant full length human PDE3B using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.38
Compound (SMILES): COC(=O)CC1N=C(c2cccc3[nH]ccc23)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: RARZHTSXOQRRPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to N-terminal His6-tagged BRD2 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.45, ALogP 3.52, HBA 7, HBD 1, PSA 94.39, QED 0.51
Compound (SMILES): CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
InChIKey: RYVLOOXFFIFQEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) by isothermal titration calorimetric method
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 299.37, ALogP 1.84, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(NO)c1csc(-c2cnccn2)n1
InChIKey: WJZRBUGPROURNF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 61420 nM (pChEMBL 4.210000038146973)
Descriptors: MW 222.23, ALogP 0.72, HBA 6, HBD 2, PSA 88, QED 0.58
Compound (SMILES): O=C(NO)c1csc(-c2ccc(Br)cc2)n1
InChIKey: JOGIMHFEZMVAJP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 36360 nM (pChEMBL 4.440000057220459)
Descriptors: MW 299.15, ALogP 2.69, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(NO)c1csc(Cc2ccccc2)n1
InChIKey: JUYPUKFIMJDYEF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 234.28, ALogP 1.85, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(NO)c1csc(C(c2ccccc2)c2ccccc2)n1
InChIKey: BLCXDWQIYQRKMJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.38, ALogP 3.44, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C(NO)c1csc(-c2ccccc2)n1
InChIKey: LPFLSWGOOBVKBD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 220.25, ALogP 1.93, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): O=C(NO)c1coc(-c2ccccc2)n1
InChIKey: UZDQXRPJNGOVDN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 204.19, ALogP 1.46, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(-c2ccc(Br)cc2)n1
InChIKey: KHPRTOQUGAUDCM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 14370 nM (pChEMBL 4.840000152587891)
Descriptors: MW 283.08, ALogP 2.22, HBA 4, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): O=C(NO)c1coc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: TXHNXBSXQZDEJE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 27330 nM (pChEMBL 4.559999942779541)
Descriptors: MW 280.28, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(C(c2ccccc2)c2ccccc2)n1
InChIKey: GWPYKHNHSJVJEX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.31, ALogP 2.97, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(-c2cccs2)n1
InChIKey: HJQZGXABNBZCDG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 210.21, ALogP 1.52, HBA 5, HBD 2, PSA 75.36, QED 0.58
Compound (SMILES): O=C(NO)c1coc(-c2ccccc2Br)n1
InChIKey: ZCSYZQQYWDNMCG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 20240 nM (pChEMBL 4.690000057220459)
Descriptors: MW 283.08, ALogP 2.22, HBA 4, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): O=C(NO)c1coc(-c2ccc(Cl)cc2)n1
InChIKey: KHHYTDYDQPEPGS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 30760 nM (pChEMBL 4.510000228881836)
Descriptors: MW 238.63, ALogP 2.11, HBA 4, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): O=C(NO)c1coc(-c2ccc(F)cc2)n1
InChIKey: CYTNKKXCGVFEJU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 43350 nM (pChEMBL 4.360000133514404)
Descriptors: MW 222.18, ALogP 1.6, HBA 4, HBD 2, PSA 75.36, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(C(=O)NO)co2)cc1
InChIKey: DCILHVKLPHCSLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 50940 nM (pChEMBL 4.289999961853027)
Descriptors: MW 234.21, ALogP 1.47, HBA 5, HBD 2, PSA 84.59, QED 0.62
Compound (SMILES): O=C(NO)c1coc(-c2ccc3ccccc3c2)n1
InChIKey: SAZKVZYUJRPYFI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 254.25, ALogP 2.61, HBA 4, HBD 2, PSA 75.36, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3nc(C(=O)NO)co3)ccc2c1
InChIKey: HAPWXFMEXBTXSE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 29080 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.27, ALogP 2.62, HBA 5, HBD 2, PSA 84.59, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NO)co2)cc1
InChIKey: MPEGCSAXWPCBMY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 33890 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.21, ALogP 1.77, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): O=C(NO)c1coc(-c2cccc(-c3ccccc3)c2)n1
InChIKey: ZPGZYUVXPSVMBR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1noc(-c2ccccc2)n1
InChIKey: BVDIIJNIFXOYPB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(eta-trifluoroacetyl)-AMC as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 205.17, ALogP 0.86, HBA 5, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): O=C(NO)c1noc(-c2ccc(Br)cc2)n1
InChIKey: LONJOCSUEOBGAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 284.07, ALogP 1.62, HBA 5, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-GGXPGOJBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human KDAC3 using FITC-p53 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2ccc(cc2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: RNHTWMJDLDLLGM-TWZYLPHCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 531.7, ALogP 3.24, HBA 8, HBD 2, PSA 113.93, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C[C@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-JEWRLFTDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human KDAC3 using FITC-p53 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QYJWXOYAPRIBLA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.36, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CWQVIUBBTRVXSZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CCCc1cc(O)cc(O)c1C(=O)O
InChIKey: RIVVNGIVVYEIRS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of PTPLAR (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 196.2, ALogP 1.75, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: IYNLAGHSNARNHP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.4, ALogP 2.76, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: FDHLEBRUJJZXMR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.43, ALogP 2.83, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(F)(F)F)c(N)c3C(N)=O)cnc2c1
InChIKey: QDNYKPYYLWQMPU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.34, ALogP 2.74, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)cnc2c1
InChIKey: SOBPJJCTFHUZHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: KKVWPXTXOCRUQG-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.44, ALogP 3.29, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: YXEUOWLDWIHNLO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate assessed as decrease in depletion of ATP after 90 mins by Kinase glo luciferase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: CMVANALWKBATOM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.07, HBA 6, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: VINBTOORIXBXPF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.4, ALogP 1.73, HBA 7, HBD 3, PSA 129.28, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)O)c(N)c3C(N)=O)cnc2c1
InChIKey: VUSWSOVTPRKZMU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.43, ALogP 1.95, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(N)=O)cnc2c1
InChIKey: CKYKSFPZSGEXCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.43, ALogP 2.12, HBA 7, HBD 3, PSA 129.28, QED 0.58
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: JNCYMMFOKVMRMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.45, ALogP 2.2, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2n1
InChIKey: RLTAZJWBDYRQHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)ccc2n1
InChIKey: ZJJBVMKTKNKOMY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 339.4, ALogP 2.76, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)ccc2n1
InChIKey: YTPFAWUHOBXMNJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)ccc2n1
InChIKey: ONQFGFIAOHMNST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCCC4)c(N)c3C(N)=O)ccc2n1
InChIKey: ZJDQCUMJDLLUFT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.49, ALogP 4.07, HBA 6, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(F)ccc3c2)c(C(N)=O)c1N
InChIKey: QHBDRDRJQJTZOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.36, ALogP 2.67, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: OICIQHXOTTYPMV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 2, PSA 109.05, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIKey: YJMHWCFTOAMRPN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.37, ALogP 3.43, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: NIWCEFPYEYYQMN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.45, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: LMHOKWLCLYLTHX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OCC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: LJDXURUFAXNINU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.46, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: NPQIPWMDLIWSMO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.44, ALogP 3.08, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: WFGZCBMYRMUNLE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 365.44, ALogP 3.08, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
InChIKey: ILMARQUWIMHOSG-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.46, ALogP 3.47, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
InChIKey: BTTULLMSRICKGC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.47, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
InChIKey: LHMBJRUBDQYYSV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.5, ALogP 3.87, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: MENNDDDTIIZDDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 (25 to 389 amino acid residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation using Z-Lys(Acetyl)-AMC as substrate measured after 4 hrs by fluorescence based microplate reader method in presence of 500 uM beta-NAD+
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc4ccccc4c3)s2)n1
InChIKey: SCGVCPDSOKXNGR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 (133-747 aa) expressed in Escherichia coli BL21 using ZMAL (Z-Lys(Acetyl)-AMC) as substrate incubated for 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): CC1(c2nc(-c3ccccc3)c[nH]2)Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1
InChIKey: VMVCWWJIBFEZGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2946 nM (pChEMBL 5.53000020980835)
Descriptors: MW 412.54, ALogP 5.09, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C2CCCCC2)c[nH]1)C3
InChIKey: JXVGPGJMRYIUJF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.56, ALogP 5.29, HBA 3, HBD 3, PSA 65.73, QED 0.56
Compound (SMILES): CC(C)(C)c1c[nH]c(C2Cc3c([nH]c4ccccc34)C(C3CCOCC3)N2)n1
InChIKey: FLSWZYPJDXADLM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.52, ALogP 4.54, HBA 3, HBD 3, PSA 65.73, QED 0.61
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C24CC5CC(CC(C5)C2)C4)c[nH]1)C3
InChIKey: GUAHVUWKWMHTTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.63, ALogP 5.71, HBA 3, HBD 3, PSA 65.73, QED 0.47
Compound (SMILES): Fc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: DNITWLZAUQRPQG-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Fc1ccccc1-c1c[nH]c([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)n1
InChIKey: FFYJQSILEVAQNN-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: VOYCIFHACNYYHC-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 432.96, ALogP 5.57, HBA 3, HBD 3, PSA 65.73, QED 0.4
Compound (SMILES): Cc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: BPXANCDAUIMICT-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.54, ALogP 5.22, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: PXBQRFJOOPDOGZ-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.51, ALogP 5.93, HBA 3, HBD 3, PSA 65.73, QED 0.35
Compound (SMILES): Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: MWVDLRPQVQMFCC-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.51, ALogP 4.62, HBA 4, HBD 4, PSA 85.96, QED 0.39