lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1
InChIKey: KZSQGUCOPQRCMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.54, ALogP 4.83, HBA 4, HBD 3, PSA 97.11, QED 0.33
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccn2)cc1
InChIKey: OGJRGWPKYVXPJS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): O=C(NCc1ccn[nH]1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: QGKQMBZEPGGEJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.33, ALogP 2.37, HBA 4, HBD 3, PSA 110.95, QED 0.55
Compound (SMILES): O=C(NCc1nccs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: WFANHWFYMZGLSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.39, ALogP 3.1, HBA 5, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: XNNFDOVUKNVDRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 451.53, ALogP 5.61, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): O=C(NCc1cncs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: LFMGOGFQQXQENP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.39, ALogP 3.1, HBA 5, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): O=C(NCc1ccnc2ccccc12)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: QODMNQLSDFVBJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.42, ALogP 4.19, HBA 4, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): Cc1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1
InChIKey: KRRNTBCBBOEWDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.31, ALogP 3.41, HBA 3, HBD 2, PSA 81.85, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)Oc2ccccc2)cc1
InChIKey: PKKKXJULINTEGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.5, ALogP 5.48, HBA 4, HBD 3, PSA 93.45, QED 0.35
Compound (SMILES): CCC(O)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1
InChIKey: MLPJJJZFUUSHAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.36, ALogP 3.55, HBA 4, HBD 3, PSA 102.08, QED 0.55
Compound (SMILES): CCC(OC)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1
InChIKey: ORDSTURTJZVIQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.39, ALogP 4.2, HBA 4, HBD 2, PSA 91.08, QED 0.57
Compound (SMILES): O=S(=O)(c1c(-c2ncc(-c3ccccc3)[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: VHRRAFUAHWJGOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.38, ALogP 4.77, HBA 3, HBD 2, PSA 81.85, QED 0.45
Compound (SMILES): O=S(=O)(c1c(-c2nc3cccc(O)c3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: AKQJAKTZIZQDKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.34, ALogP 3.96, HBA 4, HBD 3, PSA 102.08, QED 0.43
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: ICQTZSBXXWWRMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.46, ALogP 4.43, HBA 4, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): O=S(=O)(c1c(-c2nc3ccccc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: OIIBOFINAHMLKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.34, ALogP 4.26, HBA 3, HBD 2, PSA 81.85, QED 0.49
Compound (SMILES): COc1ccc2nc(-c3[nH]c4ccc(Br)cc4c3S(=O)(=O)N3CCCC3)[nH]c2c1
InChIKey: NSWVMKQDAVQXTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.37, ALogP 4.27, HBA 4, HBD 2, PSA 91.08, QED 0.46
Compound (SMILES): O=S(=O)(c1c(-c2nc3ccc(F)cc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: NXFXSSTVFWYYLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.33, ALogP 4.4, HBA 3, HBD 2, PSA 81.85, QED 0.47
Compound (SMILES): O=S(=O)(c1c(-c2nc3cccnc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: UURXCCKKFXYXPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.33, ALogP 3.65, HBA 4, HBD 2, PSA 94.74, QED 0.5
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: QLRRIESOGZTMDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): Cc1cnc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]1
InChIKey: YZEAJCOIBSMIOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 371.85, ALogP 4.35, HBA 3, HBD 2, PSA 78.61, QED 0.56
Compound (SMILES): CCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: HQSSSERWJSRBQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.48, ALogP 4.6, HBA 3, HBD 3, PSA 84.22, QED 0.52
Compound (SMILES): CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NXJWSNFSZYTHBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.46, ALogP 4.21, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)C2CCCCC2)cc1
InChIKey: URTRVFWUUAICBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.55, ALogP 5.38, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OQUHEOGMDDNVOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.48, ALogP 4.5, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTVSGNGYUGCQJP-FHJLPGHOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.58, ALogP 2.84, HBA 7, HBD 3, PSA 108.2, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)CCCc1ccc(F)cc1
InChIKey: CKJOKWIJVHXLCN-IERDGZPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.54, ALogP 2.45, HBA 7, HBD 3, PSA 108.2, QED 0.43
Compound (SMILES): CCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: PEKYRUYJONXHSA-VGSWGCGISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 469.57, ALogP 2.84, HBA 7, HBD 3, PSA 108.2, QED 0.4
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: CLDHNRFYDLODMW-JPYJTQIMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 483.59, ALogP 3.23, HBA 7, HBD 3, PSA 108.2, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)C1CC1
InChIKey: LFTMTXMNLVRZGX-HXOBKFHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.58, ALogP 2.98, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)CC1CC1
InChIKey: VIBMAXOUSNSFOR-KOSHJBKYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 495.6, ALogP 3.23, HBA 7, HBD 3, PSA 108.2, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)C1CCCCC1
InChIKey: PNWLTYBLOADJOL-IBVKSMDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 523.66, ALogP 4.15, HBA 7, HBD 3, PSA 108.2, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)CC(F)(F)F
InChIKey: UDHGEHYYTGTWBP-IERDGZPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 523.54, ALogP 3.38, HBA 7, HBD 3, PSA 108.2, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)CC12CC3CC(CC(C3)C1)C2
InChIKey: DFTSMKPUBOXVKF-UENLDKMFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 589.76, ALogP 5.04, HBA 7, HBD 3, PSA 108.2, QED 0.27
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CNCCCc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: UUGSRAAISBMNHE-ZHRRBRCNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.57, ALogP 2.67, HBA 7, HBD 4, PSA 116.99, QED 0.32
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: HNZBBDVTXTVMDD-HXOBKFHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 483.59, ALogP 3.01, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](OCP(=O)(O)O)C=C1F
InChIKey: MPSGQQOHTJUJKB-QUBYGPBYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV 3B reverse transcriptase in MT2 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.2, ALogP 0.27, HBA 8, HBD 3, PSA 145.61, QED 0.67
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cc(CC)cc(-c2nnnn2C)c1
InChIKey: MUBGPUBCDUZPSB-CLOONOSVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.65, ALogP 3.79, HBA 7, HBD 3, PSA 108.2, QED 0.32
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C2CC2)cc(-c2nnnn2C)c1
InChIKey: JEWWLECKWFDBAS-CJAUYULYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.63, ALogP 3.55, HBA 7, HBD 3, PSA 108.2, QED 0.34
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)CC2CC2)cc(-c2nnnn2C)c1
InChIKey: JBSFMYIPFYTPEY-BCHFMIIMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 523.66, ALogP 3.79, HBA 7, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C2CCCCC2)cc(-c2nnnn2C)c1
InChIKey: QUQUATAXKUIJRN-PIKZIKFNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 551.71, ALogP 4.72, HBA 7, HBD 3, PSA 108.2, QED 0.3
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)CC(F)(F)F)cc(-c2nnnn2C)c1
InChIKey: VOVATKVSXOZNPW-HXOBKFHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.59, ALogP 3.95, HBA 7, HBD 3, PSA 108.2, QED 0.29
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)CC23CC4CC(CC(C4)C2)C3)cc(-c2nnnn2C)c1
InChIKey: YHXDUUWKFOEDMD-AJCADDFISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 617.81, ALogP 5.6, HBA 7, HBD 3, PSA 108.2, QED 0.23
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)Cc2ccccc2)cc(-c2nnnn2C)c1
InChIKey: UJUGVYFBIDUSHH-MNNSJKJDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 559.69, ALogP 4.58, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)C(C)=O)cc(-c2nnnn2C)c1
InChIKey: KVENVCIOSVIRNJ-OSPHWJPCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.6, ALogP 2.93, HBA 7, HBD 3, PSA 125.27, QED 0.36
Compound (SMILES): COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC
InChIKey: CVIKEWAIJWFFBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 529.63, ALogP 4.99, HBA 7, HBD 0, PSA 82.14, QED 0.21
Compound (SMILES): COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)C(=O)OC
InChIKey: DMTIJSKMOKMMKZ-IYOYZZHUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 544.65, ALogP 4.98, HBA 8, HBD 1, PSA 97.66, QED 0.13
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)OCC
InChIKey: PGUFJRICHTWPRF-NMSHJFGGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 544.69, ALogP 5.99, HBA 7, HBD 1, PSA 80.59, QED 0.13
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC
InChIKey: LOIPZYXFUYLDKZ-JCUPVDEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 558.72, ALogP 6.16, HBA 7, HBD 0, PSA 69.59, QED 0.14
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC
InChIKey: LOIPZYXFUYLDKZ-NRFMNZLYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 558.72, ALogP 6.16, HBA 7, HBD 0, PSA 69.59, QED 0.14
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CCCc2ccc(F)cc2)S(C)(=O)=O)cc(-c2nnnn2C)c1
InChIKey: LESCJEJUMNIEBF-HXOBKFHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 547.66, ALogP 2.34, HBA 8, HBD 3, PSA 142.34, QED 0.32
Compound (SMILES): CCOC(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-MEIHLTSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CNCCCc2ccc(F)cc2)c1
InChIKey: BIHUZMHUADUJOS-NZQKXSOJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.58, ALogP 3.92, HBA 6, HBD 3, PSA 96.76, QED 0.42
Compound (SMILES): CN(CCCc1ccc(F)cc1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: ADGPNLCKGSWYFU-XUZZJYLKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.6, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN(CCCc2ccc(F)cc2)CC(F)(F)F)c1
InChIKey: CNFOPUXFDNSVFS-XUZZJYLKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 547.6, ALogP 5.19, HBA 6, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-HEUQYUJVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): c1cc2c(s1)CCNC2
InChIKey: OGUWOLDNYOTRBO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 139.22, ALogP 1.39, HBA 2, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCO[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-KMUWCEIDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): CC1CC2SC=CC2CN1
InChIKey: KITJLRGIMIMTAS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 155.27, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): FC(F)(F)C1CC2SC=CC2CN1
InChIKey: GREAODPVGMEGMN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.24, ALogP 2.16, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): BrC1=CC2CNCCC2S1
InChIKey: QFGHRQSIHKQGPZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 220.13, ALogP 1.95, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=[N+]([O-])C1=CC2CNCCC2S1
InChIKey: IBFYOXPVWQVTQK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 186.24, ALogP 0.83, HBA 4, HBD 1, PSA 55.17, QED 0.49
Compound (SMILES): N#Cc1cc2c(s1)CCNC2
InChIKey: WNLIKVFSYPJDJI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 164.23, ALogP 1.27, HBA 3, HBD 1, PSA 35.82, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(s1)CCNC2
InChIKey: ANKLNNCOMMHGOL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 182.25, ALogP 0.49, HBA 3, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): CC(=O)c1cc2c(s1)CCNC2
InChIKey: BMTSNFPTGYEYAM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 181.26, ALogP 1.6, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cc2c(s1)CCNC2
InChIKey: PTLTZFJYSSVFEC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.25, ALogP 1.7, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CC1Cc2sc(Br)cc2CN1
InChIKey: QBDCIRLVCYUICX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 232.15, ALogP 2.54, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): FC(F)(F)C1Cc2sc(Br)cc2CN1
InChIKey: CTXTUPIYZQFLBO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 286.12, ALogP 3.09, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): C[C@@H]1Cc2sc([N+](=O)[O-])cc2CN1
InChIKey: PIQHBFJHMJHGHJ-RXMQYKEDSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 198.25, ALogP 1.69, HBA 4, HBD 1, PSA 55.17, QED 0.55
Compound (SMILES): C[C@H]1Cc2sc([N+](=O)[O-])cc2CN1
InChIKey: PIQHBFJHMJHGHJ-YFKPBYRVSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 198.25, ALogP 1.69, HBA 4, HBD 1, PSA 55.17, QED 0.55
Compound (SMILES): COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChIKey: QDDILOVMGWUNGD-UONOGXRCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): C[C@H]1Cc2sc(C#N)cc2CN1
InChIKey: MOVILGRNUBEACK-LURJTMIESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 178.26, ALogP 1.65, HBA 3, HBD 1, PSA 35.82, QED 0.66
Compound (SMILES): FC(F)(F)C1Cc2sc3ccccc3c2CN1
InChIKey: BINHMIVCPQARJW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 257.28, ALogP 3.48, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=Cc1ccc(O)c(O)c1O
InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 154.12, ALogP 0.62, HBA 4, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(O)c1O
InChIKey: JJPIRJNQXIJGPL-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 216.1, ALogP 0.62, HBA 7, HBD 3, PSA 146.97, QED 0.37
Compound (SMILES): O=Cc1cc(O)c(O)c(O)c1
InChIKey: RGZHEOWNTDJLAQ-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 154.12, ALogP 0.62, HBA 4, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1ccc(O)c(O)c1O
InChIKey: HTQNYBBTZSBWKL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  57660 nM (pChEMBL 4.238999843597412)
Descriptors: MW 230.22, ALogP 2.03, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: FJZRJYACBIDHPC-UZYGTPMGSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1166.15
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: XPYFYVJCMDDGKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.46, ALogP 4.11, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): CCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OPGJYOJXMZIXKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.51, ALogP 4.67, HBA 4, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: UMXRASXESHHBEI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.49, ALogP 4.28, HBA 4, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)C2CCCCC2)cc1
InChIKey: PFMDDIUTOACPOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.58, ALogP 5.45, HBA 4, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)(C)Cc2ccc(Cl)cc2)CC1
InChIKey: KVAFVQVUSUWETG-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at human MC4R
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 510.04, ALogP 6.32, HBA 3, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC
InChIKey: SMOWDUACKVMUAN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 24 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CSC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: ZYRXNZKDSLPAJL-SGNDLWITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 540.1, ALogP 6.2, HBA 4, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CSC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: YOHQLWKDUAJVSA-PKTNWEFCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 639.23, ALogP 6.31, HBA 5, HBD 1, PSA 55.89, QED 0.33
Compound (SMILES): CNCCC(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CSC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: UIMMMAWUZQUATO-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 625.2, ALogP 5.97, HBA 5, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](C)N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CSC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: SQHZFRPRZPWVMA-NEOYCHAESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.17, ALogP 5.7, HBA 5, HBD 2, PSA 78.67, QED 0.4
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CSC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: JMBVWYXHFDLVMV-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 611.17, ALogP 5.58, HBA 5, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1Cl
InChIKey: KBVLEFMPBGNUPK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.83, ALogP 3.49, HBA 3, HBD 3, PSA 83.9, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2C[S+]([O-])C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: TVUMGACZYNEAHR-AXTZKHLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.09, ALogP 5.22, HBA 4, HBD 1, PSA 72.63, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(=N)N)c1
InChIKey: DWHFHJVLUCKZFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.41, ALogP 3.14, HBA 3, HBD 3, PSA 83.9, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2C[S+]([O-])C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: WVBROEUVWQMGAX-WNYRREKWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 655.23, ALogP 5.32, HBA 5, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
InChIKey: DZAUSKKPHXFGNN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: LWZPGHNZXUTEJD-SGNDLWITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as inhibition of alpha MSH-stimulated cAMP release by cell based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 572.09, ALogP 4.88, HBA 5, HBD 1, PSA 83.71, QED 0.53
Compound (SMILES): CC(C)C[C@H](NCCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: OJRQHARTKOHUCE-PKTNWEFCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 643.22, ALogP 5.07, HBA 6, HBD 1, PSA 72.96, QED 0.39
Compound (SMILES): CNCCC(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: HEGLLDNQVCIINR-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 657.2, ALogP 4.65, HBA 6, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)cc1OC
InChIKey: NKYQJGLUDSJXMZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.42, ALogP 3.03, HBA 8, HBD 1, PSA 81.76, QED 0.76
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2-c2ccccc2OC)SC1
InChIKey: RZPICKYINRHITO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2ccccc2OC)CS3)c1
InChIKey: DFGOHYXSXDNUQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CN[C@H](C)C(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: SWDFCOLIBDGJFH-UBQPIHBDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 657.2, ALogP 4.65, HBA 6, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccccc2OC)CS3)cc1
InChIKey: NEFKCKDDPFABIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: CLFRWIZLMHYBBE-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 643.17, ALogP 4.26, HBA 6, HBD 2, PSA 98.82, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2COCC2c2ccc(Cl)cc2)CC1
InChIKey: DIPQOIDSXYFTQU-VHYCJAOWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.03, ALogP 5.48, HBA 4, HBD 1, PSA 58.8, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2COCC2c2ccc(Cl)cc2)CC1
InChIKey: YTRYSMIXUHQRLS-LADMEODRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 623.16, ALogP 5.59, HBA 5, HBD 1, PSA 65.12, QED 0.37