lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(N)n2)cc1
InChIKey: CNLPELLEUCJTMJ-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.69, ALogP 5.29, HBA 7, HBD 3, PSA 123.74, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2O)cc1
InChIKey: NKXSVZJPHSNMBS-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 572.67, ALogP 5.42, HBA 7, HBD 3, PSA 117.95, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc[n+]2[O-])cc1
InChIKey: HOTMGUCFOQOUNC-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 572.67, ALogP 4.95, HBA 6, HBD 2, PSA 111.77, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(N3CCCC3)cn2)cc1
InChIKey: KDWUDVWMRACPQG-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 2115 nM (pChEMBL 5.670000076293945)
Descriptors: MW 625.78, ALogP 6.31, HBA 7, HBD 2, PSA 100.96, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2C(=O)c2ccccc2)cc1
InChIKey: BFGQGBCFWCMBDY-PSXMRANNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 660.78, ALogP 6.94, HBA 7, HBD 2, PSA 114.79, QED 0.13
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2nccc3ccccc23)cc1
InChIKey: QORGDVRADYPKQZ-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 606.73, ALogP 6.86, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc3ccccc3cn2)cc1
InChIKey: KBXWOBGGKRASMV-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 606.73, ALogP 6.86, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: GOPDRFODUBCWMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccncc3)cs2)c1
InChIKey: PRIKHRTWFXDNDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncn3)cs2)c1
InChIKey: NBSARUOSCYNPMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccncn3)cs2)c1
InChIKey: HKOLLRSMOQGSSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(C)c3)cs2)c1
InChIKey: CXDDGXVAUWXVAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1
InChIKey: HIGGJLMBFDDVKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 340.41, ALogP 2.98, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CNc1cc(-c2csc(NC(=O)Cc3cccc(OC)c3)n2)ccn1
InChIKey: LMRBHLOXIRMINE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 354.44, ALogP 3.44, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(N(C)C)c3)cs2)c1
InChIKey: RDGXFPSQNSIWHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.46, ALogP 3.46, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(OC)c3)cs2)c1
InChIKey: KVTIRZWDMYIMRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.42, ALogP 3.4, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(F)c3)cs2)c1
InChIKey: BUGVUVMZGNNHCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.38, ALogP 3.53, HBA 5, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: VFDUENSNKFWMNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.84, ALogP 4.05, HBA 5, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: ZTXPZKBYVPEULR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.4, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: IVWXFGRLNHCKNV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.48, ALogP 3.5, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: IEYJDPAUIUNGSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.85, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: XOVHPPILLSHRPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.93, ALogP 4.02, HBA 5, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1
InChIKey: MPZKHCPHRLXFAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1
InChIKey: CWFBWCJRVBRKPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.5, ALogP 2.95, HBA 6, HBD 3, PSA 114.18, QED 0.59
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KDFUJHCXPUSQRP-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.49, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1CC(c2c(Cl)cc(N3CCOCC3)cc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KEFUAUUPHHJDIM-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.49, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCN(C4CC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: VEGWXSCWSIDWLY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 523.91, ALogP 6.94, HBA 5, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KSOBRLFTYCYMBG-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 539.91, ALogP 6.18, HBA 6, HBD 1, PSA 53.01, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(Cl)c(C3CC(=O)C(Sc4ccccc4Cl)=C(O)C3)c2Cl)CC1
InChIKey: JYJFPSZYWNDGEC-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 525.89, ALogP 6.32, HBA 5, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCNCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: NKWXHEPWPSDKOW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.85, ALogP 6.06, HBA 5, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): O=C1CC(c2c(Cl)ccc(NC3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: CJPAFXZVJQAZMQ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 498.86, ALogP 7.25, HBA 5, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl
InChIKey: WFMYWBXRYDWOCB-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.81, ALogP 7.44, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: UYUVKPZATFLTAW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 475.82, ALogP 8.32, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: BPYHOWMZRJZIPD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 510.27, ALogP 8.98, HBA 3, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3cccnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: URTADYLNLWUDBD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 476.81, ALogP 7.72, HBA 4, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccncc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: XEFPKRXLMCDSCK-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 476.81, ALogP 7.72, HBA 4, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: DDNZZRVXNUQUOD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 477.8, ALogP 7.11, HBA 5, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1cc(O)ccc1Cl
InChIKey: ZQLWKGJFVVDOLI-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 415.73, ALogP 6.36, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: CUDLCWHGJWWSGU-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 429.75, ALogP 6.66, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Nc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: DVQZTVKKNWAQGE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 414.74, ALogP 6.24, HBA 4, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CNc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: COFHAXASESWCBV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 428.77, ALogP 6.7, HBA 4, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: GLICEFKSRXBJDE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.76, ALogP 6.28, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CNC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: QHYSMIOOUKHFGX-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 470.81, ALogP 5.94, HBA 4, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CN(C)C(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: FAFPCYQBFVPRTH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.29, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)NCCO
InChIKey: SDMUSQNNWVJMQO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 500.83, ALogP 5.31, HBA 5, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): COC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: MRLDVGFLKVBCJZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.79, ALogP 6.37, HBA 5, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: NPCMYHUPTHBMBY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 485.82, ALogP 6.76, HBA 5, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: HMDBGQHVYZGXMR-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 499.84, ALogP 7.15, HBA 5, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIKey: SGKXXAIIXVXKBG-VTBWFHPJSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 561.91, ALogP 8.5, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIKey: SGKXXAIIXVXKBG-UCFFOFKASA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 561.91, ALogP 8.5, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl
InChIKey: KKKOWTODHYRNJG-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 473.81, ALogP 7.15, HBA 5, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: CPBKQXAPPGSTPJ-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 487.83, ALogP 7.45, HBA 5, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl
InChIKey: GAYOEAJVMXXBEM-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 464.37, ALogP 6.37, HBA 6, HBD 2, PSA 90.55, QED 0.53
Compound (SMILES): COc1ccc(C#N)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: ZKXSUNDQARDEBL-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 478.4, ALogP 6.67, HBA 6, HBD 1, PSA 79.55, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccncc4)c3Cl)CC2=O)c1
InChIKey: SDPULAMZTQKNHS-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 506.84, ALogP 7.73, HBA 5, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1
InChIKey: DUJYBFXNJOYEHL-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 561.91, ALogP 8.43, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1
InChIKey: OYQCIDDMXPYLFN-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 528.89, ALogP 7.25, HBA 6, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCSCC1
InChIKey: GCLBDUBKVIKULL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.7, ALogP 6.39, HBA 5, HBD 1, PSA 36.36, QED 0.61
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: UKCGWHJHNMHHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.63, ALogP 5.68, HBA 5, HBD 1, PSA 45.59, QED 0.7
Compound (SMILES): CCN(CC)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: GXWDJBMYGJCJFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.69, ALogP 6.46, HBA 5, HBD 1, PSA 45.59, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2csc(C3(N4CCCCC4)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIKey: COLTZBDSWGVCQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.7, ALogP 6.6, HBA 5, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)co2)CCOCC1
InChIKey: ITIQMZFXZMFWED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.56, ALogP 5.21, HBA 5, HBD 1, PSA 58.73, QED 0.77
Compound (SMILES): CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: ZOBIUMDGKNIQPA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.46, ALogP 3.86, HBA 5, HBD 0, PSA 40.16, QED 0.8
Compound (SMILES): CCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: MSTIFULQDPSJMJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: ZHQLARXYURPMMU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.57
Compound (SMILES): CCCCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DAWZZTZUXCTVBT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COc1cc2c(cc1OCCF)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: CTJRXEBAFHPXDV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.45, ALogP 3.81, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC(C)C)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: UWLLSYNTUNFXOD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 383.49, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: GZUJZPFSOCBKTR-IBYPIGCZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): CCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: YLYKMPWESPGEQV-FUBQLUNQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: MWXMHVJMFNQKBH-FZCLLLDFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: RITKXTKLSSVWHN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.5, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC1CCCCC1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: OKSWJDGFCIJRHS-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 423.55, ALogP 5.18, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: NMOKSIWTONGRSL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.47, ALogP 4.03, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: VPTMHCAFEUMSIV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): COc1cc2c(cc1OCc1ccc(Br)cc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: UXLPSYHSQXWFAK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-LUKCZKMGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfected with receptor-eYFP construct and beta-arrestin2-Rluc assessed as induction of receptor-mediated beta-arrestin recruitment by BRET assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfected with receptor-eYFP construct and beta-arrestin2-Rluc assessed as induction of receptor-mediated beta-arrestin recruitment by BRET assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: AKPJDWAFHQHIMW-UCGKLZBTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfected with receptor-eYFP construct and beta-arrestin2-Rluc assessed as induction of receptor-mediated beta-arrestin recruitment by BRET assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 821, ALogP -1.24, HBA 9, HBD 12, PSA 309.84, QED 0.06
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccccc3)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IPUHAXFCMZSHBO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.48, ALogP 4.48, HBA 8, HBD 2, PSA 110.46, QED 0.3
Compound (SMILES): Cc1ccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2ccc(C)cc2)cc1
InChIKey: JEULBSUFEVRVSE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.53, ALogP 5.1, HBA 8, HBD 2, PSA 110.46, QED 0.27
Compound (SMILES): COc1ccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2ccc(OC)cc2)cc1
InChIKey: XXKKKLBKXQUNHG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 509.53, ALogP 4.5, HBA 10, HBD 2, PSA 128.92, QED 0.25
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(F)cc3)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLWYRTCMJNWKEG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 485.46, ALogP 4.76, HBA 8, HBD 2, PSA 110.46, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(Cl)cc3)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NQOPEIAFOGFMCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 518.37, ALogP 5.79, HBA 8, HBD 2, PSA 110.46, QED 0.22
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(Br)cc3)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VIIZBWPVQKRQPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 607.27, ALogP 6.01, HBA 8, HBD 2, PSA 110.46, QED 0.19
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(C#N)cc3)Nc3ccc(C#N)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RKZDSCCMCAQSRR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.5, ALogP 4.23, HBA 10, HBD 2, PSA 158.04, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc([N+](=O)[O-])cc3)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LYRLFABUAACRAW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.47, ALogP 4.3, HBA 12, HBD 2, PSA 196.74, QED 0.13
Compound (SMILES): COc1cccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2cccc(OC)c2)c1
InChIKey: TVTQPGIMAKWXPU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 509.53, ALogP 4.5, HBA 10, HBD 2, PSA 128.92, QED 0.25
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3cccc(Cl)c3)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: IBFLFWYWQYIYRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.37, ALogP 5.79, HBA 8, HBD 2, PSA 110.46, QED 0.22
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3cccc(C(F)(F)F)c3)Nc3cccc(C(F)(F)F)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BCDSKVUYBBUTTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 585.47, ALogP 6.52, HBA 8, HBD 2, PSA 110.46, QED 0.14
Compound (SMILES): Cn1cc2c(nc(N=C(NC3CCCCC3)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYTNLPDRDXQUQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.57, ALogP 4.1, HBA 8, HBD 2, PSA 110.46, QED 0.35
Compound (SMILES): CC(C)NC(=Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)NC(C)C
InChIKey: BKSINLBGYYVEDX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.44, ALogP 2.25, HBA 8, HBD 2, PSA 110.46, QED 0.41
Compound (SMILES): CCN/C(=N\c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)NCCCN(C)C
InChIKey: AJAAGHYTDBRMNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE3008F20 from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 1.41, HBA 9, HBD 2, PSA 113.7, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3F)c(F)c2)CC1
InChIKey: FMHQZFYDSHWJPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(C#N)c3)c(F)c2)CC1
InChIKey: ADVJUOOZFDOWCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.57, ALogP 3.11, HBA 5, HBD 0, PSA 84.72, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)C2CCC2)cc1
InChIKey: DVYMPSOYUQXIIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.59, ALogP 3.25, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIKey: BEGLBPPRIPHBHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.56, ALogP 4.14, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(O)cc1
InChIKey: ZOHYRKHVFIHGOF-VZBZSUMNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone-labeled ES2 from recombinant full length human ERalpha ligand binding domain expressed in insect cells after 2 hrs by TR-FRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccncc12
InChIKey: NCPRCNJIGPDNGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2691 nM (pChEMBL 5.570000171661377)
Descriptors: MW 293.33, ALogP 4, HBA 4, HBD 1, PSA 63.94, QED 0.61
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(Cl)c12
InChIKey: HQWHFYOMOHBRTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.77, ALogP 4.65, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1noc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: YGKMNXJMNMMORF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.8, ALogP 4.9, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1onc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: COGXANVMWYYUMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13826 nM (pChEMBL 4.860000133514404)
Descriptors: MW 341.8, ALogP 4.9, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1noc(CC)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: CKQYQLKQWQCCMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 8322 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.83, ALogP 5.16, HBA 4, HBD 1, PSA 63.94, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)n[nH]c1C)[nH]c1ccnc(Cl)c12
InChIKey: QGSWOCCDAUKNAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 326.79, ALogP 4.39, HBA 3, HBD 2, PSA 66.59, QED 0.54