lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C
InChIKey: BVCMDMYFMGSYTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.77, ALogP 4.58, HBA 3, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CCOC(=O)C(=CNc1ccc2sc3ccccc3c2c1)C(=O)OCC
InChIKey: CRRPBVYHMALQSC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.44, ALogP 4.48, HBA 6, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): CCOC(=O)/C(C#N)=C\Nc1ccc2c(c1)c1ccccc1n2CC
InChIKey: DGFZZKPJMPISQU-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 333.39, ALogP 4.2, HBA 5, HBD 1, PSA 67.05, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: NKIJNFMSYDSAJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 325.15, ALogP 4.46, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.45, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CCOC(=O)C(=CNc1ccc2[nH]ncc2c1)C(=O)OCC
InChIKey: GKXNONPLTPYLCW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.32, ALogP 1.98, HBA 6, HBD 2, PSA 93.31, QED 0.37
Compound (SMILES): CCOC(=O)C(=CNc1ccc(C)cc1)C(=O)OCC
InChIKey: TVEBMBQJMJKSKC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 277.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C\Nc1cccc(-c2ccccc2)c1
InChIKey: RHZLPWXPGLGMLM-SSZFMOIBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 292.34, ALogP 3.74, HBA 4, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CCOC(=O)C(=CNc1cccc(-c2ccccc2)c1)C(=O)OCC
InChIKey: OIXUYKLSAZTIDZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.39, ALogP 3.78, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1
InChIKey: QDOYRUBXBHREAH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 340.22, ALogP 5.16, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): C[C@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC[C@@H](F)C1
InChIKey: ZFNDDTOHDPHZON-CRGRXCIBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.41, ALogP 1.47, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): C[C@@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC[C@@H](F)C1
InChIKey: ZFNDDTOHDPHZON-IXXSQMGDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.41, ALogP 1.47, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2ccccc2F)C1
InChIKey: XNSQYEZFDGACIR-CXAITDPASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.48, ALogP 2.33, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3
InChIKey: BPEXEDGEGUHCBA-WDOFSTQFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.53, ALogP 2.26, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): C[C@@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-BXNVBKHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): CC(C)(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DLVMQSXQUZPAKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
InChIKey: IHBJHYKTBCSULK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 291.87, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
InChIKey: ZTZXXNVAKZPHBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CCC1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: FVIJIRCHSMDMJH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 2.7, HBA 9, HBD 1, PSA 94.16, QED 0.46
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
InChIKey: OYPZJIHQZRPSNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: IYNBYQDXVFMDGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Oc3cccc4ccccc34)sc21
InChIKey: KGGUBHJOEDSZBC-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 493.59, ALogP 3.57, HBA 8, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: CMLJYPLKIKPWDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.4, ALogP 2.91, HBA 9, HBD 0, PSA 91.36, QED 0.5
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: BMRJUXFHOOHDBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccnc4ccccc34)sc21
InChIKey: FOUGTHXAKKBTGL-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 494.57, ALogP 2.31, HBA 9, HBD 1, PSA 106.66, QED 0.46
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.85, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
InChIKey: QUVNADBNAUIISW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.87, ALogP 5.2, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
InChIKey: FZAYBHQQLZFDLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: GOSZMIDOMHVHDD-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 511.52, ALogP 2.78, HBA 8, HBD 1, PSA 93.77, QED 0.57
Compound (SMILES): CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ISSWMAXVWUPHQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
InChIKey: ZHNMSSREJSABQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 277.84, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
InChIKey: BRQZSYKMAXVFLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)sc21
InChIKey: HMICMRQBKBXVSC-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483.55, ALogP 1.63, HBA 9, HBD 2, PSA 122.45, QED 0.44
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: RBMGZPYCDQPSLS-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 512.59, ALogP 1.61, HBA 11, HBD 2, PSA 123.62, QED 0.4
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 237.77, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.8, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: SSUIQPFKMQJHGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 251.8, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ZYPXTTXHMBCKFT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccc(F)cc34)sc21
InChIKey: OZYYOJGDGOAPBJ-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.59, ALogP 2.9, HBA 8, HBD 1, PSA 97.43, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human SNU-398 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.54, ALogP 1.1, HBA 9, HBD 2, PSA 122.45, QED 0.59
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: MXBQNIQYUCTYND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.27, ALogP 5.27, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
InChIKey: FRKGVKAPAMAQSO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.3, ALogP 5.61, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(CC(C)C)C2CCCCN2)cc1
InChIKey: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: CCEQAXVCJWOVQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.27, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: UWHKVOABKKOHHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: PAZWPXLTYQROKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.86, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: XANSRGJYZPYJFY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WIFQKCYURCBVNC-CVXDAYKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.41, ALogP -1.27, HBA 11, HBD 5, PSA 176.41, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DNDONDMNEQXUBC-HBGPKNEHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 417.38, ALogP -1.07, HBA 11, HBD 5, PSA 176.66, QED 0.31
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-KDWYPSCJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1032.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SDJPEEZPMPFEON-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Activity at human CCK2 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1144.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(Br)o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PHIWKNTWYPRCIC-HBGPKNEHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.28, ALogP -0.31, HBA 11, HBD 5, PSA 176.66, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RWTMPPMBCQQZDS-CVXDAYKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.41, ALogP -0.76, HBA 11, HBD 5, PSA 176.66, QED 0.31
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3Cl)nnc1-2
InChIKey: CEMQXLVYSIOKKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.88, ALogP 4.7, HBA 5, HBD 0, PSA 48.53, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4nc([N+](=O)[O-])cn4C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZZHJUEORHRSICM-VZVWNTEVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.41, ALogP -2.02, HBA 14, HBD 5, PSA 224.48, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)s4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYAGDMDKAMZIDG-CVXDAYKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.48, ALogP -0.29, HBA 11, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccc(OC)c3)nnc1-2
InChIKey: RIUWGLZQTGMKRH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 363.47, ALogP 4.05, HBA 6, HBD 0, PSA 57.76, QED 0.7
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c-2nnc1C(C)(C)C
InChIKey: PHIVEUQACADDGU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.45, ALogP 3.67, HBA 5, HBD 0, PSA 48.53, QED 0.85
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LHBZWRVXNSFSKQ-CVXDAYKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.87, ALogP -0.01, HBA 10, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFPSZIXWSYGGAH-QUIZZNFMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.83, ALogP -0.42, HBA 11, HBD 5, PSA 176.66, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)s4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BQVUMSDCPMEXQG-HBGPKNEHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)Cc4cccs4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MXNGBNYQJCQGEV-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.92, ALogP -0.02, HBA 11, HBD 5, PSA 163.52, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccsc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FPOAHNFPEOZSEI-QUIZZNFMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 467.89, ALogP 0.05, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccs4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CSKVVANOKXZDLX-QUIZZNFMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.89, ALogP 0.05, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc[nH]4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WAQLHFURODPEIW-QUIZZNFMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 450.84, ALogP -0.68, HBA 10, HBD 6, PSA 179.31, QED 0.21
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccnc3)nnc1-2
InChIKey: GXORHWSQSORRGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.43, ALogP 3.44, HBA 6, HBD 0, PSA 61.42, QED 0.74
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cc(C)on4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VXVSYIWPQIZMNF-QUIZZNFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.84, ALogP -0.71, HBA 12, HBD 5, PSA 189.55, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cc(-c5ccccc5)on4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CAOHGXDSMIBEFC-KGWSRGFLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.91, ALogP 0.65, HBA 12, HBD 5, PSA 189.55, QED 0.17
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2
InChIKey: DHCOPPHTVOXDKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 339.47, ALogP 4.1, HBA 6, HBD 0, PSA 48.53, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC
InChIKey: VOJRCUXNIZFQKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.68, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: IDPLITSZGZBIIZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.5, ALogP 6.67, HBA 6, HBD 1, PSA 62.89, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccc(O)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: XFPSQRFNGMCQFG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.44, ALogP 5.75, HBA 6, HBD 1, PSA 62.89, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WWVUYTIIDZQBTR-SSHHRWTQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.42, ALogP -0.66, HBA 10, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADGZWPRSMZNOJQ-SSHHRWTQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.87, ALogP -0.01, HBA 10, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1032.17
Compound (SMILES): CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: WGMDTVFTELHPOL-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 557.57, ALogP 6.33, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): COc1ccc2ccc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)cc2c1
InChIKey: YCWMLVXTEBFVHL-HXUWFJFHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.49, ALogP 4.47, HBA 7, HBD 0, PSA 65.94, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cc5ccccc5cn4)C3)c2cc1OC
InChIKey: WQCSFVSIVBVUFZ-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C#N)cc4)C3)c2cc1OC
InChIKey: GWIPZYBIMCNGCR-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.42, ALogP 3.18, HBA 7, HBD 0, PSA 80.5, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 0, PSA 82.49, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C(C)(C)C)cc4)C3)c2cc1OC
InChIKey: FDQFJBXHRLSJAL-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.51, ALogP 4.6, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): CCOc1ccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)cc1
InChIKey: DUXDVVOHXOPNKD-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.46, ALogP 3.7, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: VHURVYZHODPCCB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of rat glucagon receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 566.49, ALogP 7.39, HBA 3, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc(-c5ccccc5)c4)C3)c2cc1OC
InChIKey: VQEVGOOIMFPGBB-OAQYLSRUSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.5, ALogP 4.97, HBA 6, HBD 0, PSA 56.71, QED 0.43
Compound (SMILES): CCOc1cccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)c1
InChIKey: WUQPRMFKNDQDDT-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 395.46, ALogP 3.7, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ncc(Cl)cn4)C3)c2cc1OC
InChIKey: NDASMCYFWCEUSG-GFCCVEGCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 387.83, ALogP 2.75, HBA 8, HBD 0, PSA 82.49, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccnc4)C3)c2cc1OC
InChIKey: CMJKEYGSFOILJO-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): N[C@@]1(C(=O)O)C[S+]([O-])[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: PYCDNJSXQRXRFH-BPOMBSSQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 219.22, ALogP -1.77, HBA 4, HBD 3, PSA 123.68, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: AVDUGNCTZRCAHH-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 assessed as effect on cAMP production in RGT cells
Measurement: EC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 235.22, ALogP -2.1, HBA 5, HBD 3, PSA 134.76, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: DAUDLQFCWWLQPT-LSNLESRRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 615.62, ALogP 7.57, HBA 3, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: KFDYGIUPQPPPND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.37, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant cytosolic CA2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
InChIKey: ZVSCPWTWOPVEDW-ZBRFXRBCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.55, ALogP 1.71, HBA 6, HBD 2, PSA 138.78, QED 0.75
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AQSNIXKAKUZPSI-SSTWWWIQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by isothermal calorimetry assay
Measurement: Kd = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.57, ALogP 1.72, HBA 7, HBD 2, PSA 148.01, QED 0.68
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: LDOGEZTUWBORPG-SSGANFLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin)
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.6, ALogP 2.28, HBA 6, HBD 2, PSA 138.78, QED 0.69
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AOEHUXLJSHGXHN-SSTWWWIQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 381.49, ALogP 2.85, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: IYQNLKIVMPPKFV-NRFANRHFSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q7K6A1
Assay: Inhibition of Plasmodium falciparum 3D7 HDAC1 in infected-human erythrocytes assessed as histone H4 hyperacetylation after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.53, ALogP 3.91, HBA 5, HBD 5, PSA 136.21, QED 0.14
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(I)c(I)c(I)c(I)c21
InChIKey: QROHRCGRGMYXAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of 20 nM AmpC beta lactamase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: DOBIYIOPZIMMRH-AMBBWHSESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1010.18
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
InChIKey: NALROBPVVYUESB-ZBRFXRBCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.47, ALogP 2.84, HBA 4, HBD 2, PSA 89.62, QED 0.86
Compound (SMILES): COC1(Cc2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: XMUXSYFVLMWJFR-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 731.94, ALogP 6.47, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)cc2)cc1[N+](=O)[O-]
InChIKey: MBESHNJYUQJFTA-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 742.92, ALogP 6.4, HBA 11, HBD 2, PSA 146.48, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(Cc3ccccc3)=NO4)cc2)cc1[N+](=O)[O-]
InChIKey: WPDFQZLKJJZIJX-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 756.95, ALogP 6.6, HBA 11, HBD 2, PSA 146.48, QED 0.08
Compound (SMILES): CC1OC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)N(Cc2ccccc2)C1=O
InChIKey: YOWVHFCSBZXUDJ-CUPMVOCTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 786.98, ALogP 5.98, HBA 11, HBD 2, PSA 154.43, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: XRDADZJPQLAHCT-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GVUHBRBKGLCYFC-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 702.9, ALogP 5.56, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ZCOASPBHOFKONX-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 716.89, ALogP 5.2, HBA 10, HBD 2, PSA 145.2, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: SVVXHOLCHCAPEW-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 766.97, ALogP 5.06, HBA 11, HBD 2, PSA 162.27, QED 0.09