lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OLIIUAHHAZEXEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay (100 µM ATP)) EUB0000134b ROCK2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OYNBTBJATZVIGH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.83, ALogP 4.75, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-AZXBVUDKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QTLNSFMROWVHJU-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.55, ALogP 3.06, HBA 5, HBD 2, PSA 68.7, QED 0.71
Compound (SMILES): O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YCPHGDKLMMKHEC-FRWGEJJCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 1.93, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12
InChIKey: OXHYIGFIYVMDLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.81, ALogP 5.63, HBA 3, HBD 2, PSA 70.42, QED 0.49
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C
InChIKey: BVCMDMYFMGSYTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.44, ALogP 4.48, HBA 6, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: NKIJNFMSYDSAJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia coli DH5alpha using L-dihydroorotate as substrate by DCIP-based spectrophotometric analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.45, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.42
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 = 260 nM (pChEMBL 6.579999923706055)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.84
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 > 9800 nM (pChEMBL 5.008999824523926)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 650 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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 > 9400 nM (pChEMBL 5.0269999504089355)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
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: Ki = 1100 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: Ki > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
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: Ki = 7700 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
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: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
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: EC50 = 27 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.47, ALogP 4.1, HBA 6, HBD 0, PSA 48.53, QED 0.72
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 178 nM (pChEMBL 6.75)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 > 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: 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 = 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: Ki = 9300 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: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 10773 nM (pChEMBL 4.96999979019165)
Descriptors: MW 557.57, ALogP 6.33, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 0, PSA 82.49, QED 0.5
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), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 566.49, ALogP 7.39, HBA 3, HBD 3, PSA 98.74, QED 0.25
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 = 447 nM (pChEMBL 6.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGluR3 assessed as effect on cAMP production in RGT cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 235.22, ALogP -2.1, HBA 5, HBD 3, PSA 134.76, QED 0.5
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
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 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by isothermal calorimetry assay
Measurement: Kd = 3750 nM (pChEMBL 5.429999828338623)
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) by stopped-flow CO2 hydration assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.6, ALogP 2.28, HBA 6, HBD 2, PSA 138.78, QED 0.69
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human caspase 7
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: 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 = 680 nM (pChEMBL 6.170000076293945)
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: 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 > 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: 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 = 2340 nM (pChEMBL 5.630000114440918)
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: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 380 nM (pChEMBL 6.420000076293945)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 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: 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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 766.97, ALogP 5.06, HBA 11, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YXKBOKPOXNALDG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 731.9, ALogP 5.59, HBA 10, HBD 3, PSA 157.23, QED 0.08
Compound (SMILES): COC1(CC(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: AGGPTAKEWABCFB-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 697.92, ALogP 6.27, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC(C)(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LTNBYBULDRYDLJ-MUUNZHRXSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 711.95, ALogP 6.66, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): CCCCCC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CZLQACGGHTVULL-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 711.95, ALogP 6.8, HBA 10, HBD 2, PSA 134.12, QED 0.06
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: DCSVWHMROUAKRB-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 737.99, ALogP 7.19, HBA 10, HBD 2, PSA 134.12, QED 0.09
Compound (SMILES): COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WRSNSPSCRCSZDK-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MSYLNZXHGMUOOS-WJOKGBTCSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DQHWJPZEYONOKC-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WOKKFKCBYMRFBZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 749.93, ALogP 6.61, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: ULAIPSLGMQQQIW-JGCGQSQUSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 745.97, ALogP 6.77, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: YTDTWJFCCHKDOW-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 761.97, ALogP 6.47, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: WUSIIHCESPBBHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.36, ALogP 4.15, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: RQMWJSWLKXHIEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 48351 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.39, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1
InChIKey: COGBCEGBFYNSQK-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 41236 nM (pChEMBL 4.380000114440918)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82