lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2oc(CC(C)(C)C)nc21
InChIKey: DYIGGBRCCOVEFU-SIGULFFNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 3.97, HBA 5, HBD 3, PSA 87.39, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2[nH]c(CC(C)(C)C)nc21
InChIKey: TXOQWIUPZLATHK-PWKISDLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.63, ALogP 3.71, HBA 4, HBD 4, PSA 90.04, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2nn(CC(C)(C)C)cc21
InChIKey: RUVGZLLBYDXKFE-RRUPDEEPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.63, ALogP 3.64, HBA 5, HBD 3, PSA 79.18, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIKey: PISWYTCLVHPEEE-WPFOTENUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.61, ALogP 3.25, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIKey: PISWYTCLVHPEEE-WMTXJRDZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 426.61, ALogP 3.25, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cn2nc(CC(C)(C)C)cc21
InChIKey: YYAXFDUSWODWGA-WPFOTENUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 440.63, ALogP 3.64, HBA 5, HBD 3, PSA 79.18, QED 0.59
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)[C@H](O)CO)CC3)cc2C2=CCCCC2)n1
InChIKey: USCISWISWCWWPX-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 2.55, HBA 6, HBD 4, PSA 142.34, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CNCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: UFIPENMOPMVCOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 2.78, HBA 6, HBD 4, PSA 134.14, QED 0.43
Compound (SMILES): CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: JJZWAMOLUCACLS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.12, HBA 6, HBD 3, PSA 125.35, QED 0.52
Compound (SMILES): CS(=O)(=O)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: AOPYRPVBZZQJMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 3.24, HBA 6, HBD 2, PSA 136.02, QED 0.63
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc[n+]([O-])c4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZKTXNDLMIQBAIK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 4.14, HBA 5, HBD 2, PSA 128.82, QED 0.41
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)n1
InChIKey: AADUJBXZMSDOOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 4.14, HBA 5, HBD 2, PSA 128.82, QED 0.41
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4c[nH]cn4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZDZWIYNKACEWQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 483.58, ALogP 4.16, HBA 5, HBD 3, PSA 130.56, QED 0.48
Compound (SMILES): Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCCCC4)c3)CC2)c1
InChIKey: YVQZJJDQRBMAQM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 4.17, HBA 6, HBD 2, PSA 119.7, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: BJMQKWRHLJKHOC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cccnc4)CC3)cc2C2=CCCCC2)n1
InChIKey: SLAJWIKQRQPMOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZSVFWIDDNJEWEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: KMNMIWIJQSLPMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 3.92, HBA 6, HBD 2, PSA 114.35, QED 0.58
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: YEEBLJFZYXYIOQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 3.53, HBA 6, HBD 2, PSA 114.35, QED 0.62
Compound (SMILES): CC(C)(N)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: DEPRXLRJLFPMSV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Fluorescence Polarization Kinase Assay: The compounds of the present invention are also specific inhibitors of c-Kit. Selection of preferred compounds of Formula I for use as c-Kit inhibitors was performed in the following manner using an in vitro kinase assay to measure inhibition of the isolated kinase domain of the human c-kit receptor in a fluorescence polarization (FP) protocol. The c-kit assay utilized the fluorescein-labeled phosphopeptide and the anti-phosphotyrosine antibody included in the Panvera Phospho-Tyrosine Kinase Kit (Green) supplied by Invitrogen. When c-kit phosphorylated the poly Glu4Tyr, the fluorescein-labeled phosphopeptide was displaced from the anti-phosphotyrosine antibody by the phosphorylated poly Glu4Tyr, thus decreasing the FP value.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.61, ALogP 4.32, HBA 5, HBD 3, PSA 127.9, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GTTVVDKDTQATHF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.93, HBA 5, HBD 3, PSA 127.9, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: SWPGDCRPXQMSIA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.37, HBA 5, HBD 4, PSA 134.14, QED 0.52
Compound (SMILES): O=c1cc(CSc2ccccc2)occ1O
InChIKey: HOVLWGFSEOFXSR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.28, ALogP 2.64, HBA 4, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): O=c1cc(CSc2ccc(F)cc2)occ1O
InChIKey: AJMZFXUDUORRMI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 252.27, ALogP 2.78, HBA 4, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=c1cc(CSc2ncccn2)occ1O
InChIKey: RIGMECGKVLFSIH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.25, ALogP 1.43, HBA 6, HBD 1, PSA 76.22, QED 0.64
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UASIRTUMPRQVFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 385.36, ALogP 2.85, HBA 9, HBD 0, PSA 125.43, QED 0.21
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-NHONBVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1077.16
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2cccc3ccccc23)[nH]1
InChIKey: VNMOCXVCBXMWMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1
InChIKey: IRAYWAXVFOQLKB-CPAHRSPMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 1.86, HBA 6, HBD 2, PSA 87.58, QED 0.81
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1
InChIKey: MOGKYLROICQRPN-JZYFVKOFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.53, ALogP 2.25, HBA 6, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: YCBYMFFEJARIGU-OKSULDPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1017.1
Compound (SMILES): CNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1
InChIKey: FAUWHVUDSIQEKF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.6, ALogP 4.08, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4OC)nn23)c(OC)c1
InChIKey: QSUYIPABXMWKIL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.6, ALogP 3.83, HBA 9, HBD 2, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3C#N)n2n1
InChIKey: MOWRRSWYFUOCAR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.56, ALogP 3.68, HBA 8, HBD 2, PSA 121.57, QED 0.41
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1
InChIKey: UIFHDCIICKTEAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.56, ALogP 3.22, HBA 9, HBD 2, PSA 119.9, QED 0.39
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HATRKFPXWDUKPL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.68, ALogP 3.21, HBA 9, HBD 2, PSA 135.16, QED 0.32
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: TZQJLQWNUAZYJQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.55, ALogP 4.97, HBA 7, HBD 1, PSA 63.92, QED 0.45
Compound (SMILES): COc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: PURNBEBZVYETFI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.59, ALogP 4.67, HBA 8, HBD 2, PSA 84.15, QED 0.34
Compound (SMILES): COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: KXWHALCUEMIJMC-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.6, ALogP 3.69, HBA 9, HBD 3, PSA 104.38, QED 0.32
Compound (SMILES): CC(C)C[C@H](CN(C=O)[C@H](Cc1ccccc1)CN(C=O)CCN(C=O)CCN(C=O)[C@@H](CN)Cc1ccc(O)cc1)NS(C)(=O)=O
InChIKey: BVCIBLFWZSQKTG-XWHIBYANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-U69593 from human recombinant delta-opioid receptor expressed in CHO cells after 60 mins by liquid scintillation assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 674.87, ALogP 0.67, HBA 8, HBD 3, PSA 173.66, QED 0.13
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: LUUUIUBMYQYODQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: XJORFSBXGDSFOQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIKey: CNCOWHMBYWEBGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 417.88, ALogP 3.04, HBA 7, HBD 2, PSA 115.13, QED 0.48
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: JLZNENFSPWZCAG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 1, PSA 104.13, QED 0.47
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(SCC(=O)NC)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIKey: ABQRRZZEGCBSBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 507.45, ALogP 4.36, HBA 7, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): COc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: NBLXWOQTZXCMKV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.63, ALogP 4.6, HBA 8, HBD 2, PSA 107.01, QED 0.37
Compound (SMILES): COc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: MNUHUBSGVGOPGM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.61, ALogP 4.23, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: OYFPDRMHCIQNHZ-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1045.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NMLATCDGFYOQGB-DCMCIBSESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UJONUJWQMPOLGZ-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1065.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZKVMGHUNBFIVQU-BTQIASGJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1093.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1085.32
Compound (SMILES): Br.Oc1ccc([C@H]2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3C2)cc1
InChIKey: HVXKRBGIMSFFEJ-WGUYJYMSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.38, ALogP 2.98, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Br.CCCN1C[C@H](c2ccc(O)cc2)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: SCPZZHOBAUELHR-GJYOXNSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.46, ALogP 4.1, HBA 4, HBD 3, PSA 63.93, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: JBVKQLSCSCXKDY-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: CAOTVXGYTWCKQE-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SphK2 using NBD-sphingosine as substrate after 2 hrs in presence of ATP by HPLC method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 380.92, ALogP 4.89, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
InChIKey: YEYZALQTJCVXIJ-HXUWFJFHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 using sphingosine as substrate after 15 to 20 mins in presence of [gamma-32P]ATP by Cerenkov counting method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 321.51, ALogP 3.86, HBA 3, HBD 2, PSA 55.48, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to Sigma1
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: LAWPPIQNECCPAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 357.43, ALogP 3.17, HBA 4, HBD 1, PSA 58.8, QED 0.86
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCOCCSC(C)=O)NC1=O
InChIKey: QOVFQFLLZDKEDL-YYGZZXRFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay in presence of DTT
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 648.85, ALogP 2.21, HBA 9, HBD 3, PSA 150.98, QED 0.26
Compound (SMILES): O=C1N[C@@H]2CCOCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: OJBBUEJBPJGQNL-GSPCLOLRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay in presence of DTT
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 562.76, ALogP 2.05, HBA 7, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: FISBIMNWLAHVKP-FDFHNCONSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay in presence of DTT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 584.81, ALogP 2.54, HBA 8, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: DUABJLZESSBUAG-PCCBWWKXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay in presence of DTT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 586.78, ALogP 1.38, HBA 9, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NXTMDUWTQZXRRK-GXCCDKSUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.69, ALogP 1.2, HBA 7, HBD 5, PSA 166.17, QED 0.15
Compound (SMILES): N#Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: WCXUWQZNCRRRDD-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): N#Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: QIUVHPATBGGVRR-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: VNYAKKUPVDUAEG-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: GKKOWDZJMOVEBY-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: CGPUMTTUBWGRHT-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QLGIWKYNMSCERQ-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): COc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VOPUEJLKUSXAOZ-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.49, ALogP 5.25, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: RMSWKUOSOVPFPF-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.49, ALogP 5.25, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: NMLHPAJBQUFHAV-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.46, ALogP 6.26, HBA 4, HBD 1, PSA 53.01, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1
InChIKey: BATQCPTUBUKUDO-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475, ALogP 4.73, HBA 4, HBD 1, PSA 53.01, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: NHOMRPYETSURDH-DEOSSOPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: MOHMWXTYADLKCG-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.03, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: CWXOTCCLEKNUJY-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.58, ALogP 4.52, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
InChIKey: HLXZPGHNFUSVMT-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.03, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl
InChIKey: SEIOTCVWLCUESB-DEOSSOPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.48, ALogP 5.69, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: WKNWCTUFTMDACE-DEOSSOPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.48, ALogP 5.69, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl
InChIKey: GEMBQNHUTJFAFL-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 514.04, ALogP 4.91, HBA 5, HBD 1, PSA 76.8, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: AQVKRBFXFFKXJV-NDEPHWFRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
InChIKey: LEHDCEDFGAFVGX-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: LLEJNWFSXZIFMW-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.6, ALogP 4.91, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QVLZVRFIGXNZMN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DWNROPYUHGRJJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.41, ALogP 5.13, HBA 4, HBD 1, PSA 53.01, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: FLDDBSYUKQDTDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCO[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DCPIUFZZSDRFTC-PPUHSXQSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 479.4, ALogP 4.36, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-DEOSSOPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UMSPPMMERAOIRT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: SUHCNXHLKUQVER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)c1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: CUIDNQSCWXAPRS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)Cc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: CCXXDPNVVABEGJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VTIFNIOOCLEWLJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: FOQNONLDPFMOKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MNSGCVNHLLGCDG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VLUYCVQWTQUWPI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: DKVGJRLHFIQFEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DMQWGZFKPDYZCH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58