lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C
InChIKey: VSLWNSSUMFSGFF-DKOLRWHASA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 526.54, ALogP 0.77, HBA 10, HBD 1, PSA 137.96, QED 0.36
Compound (SMILES): [O-][n+]1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: KDARYXSKPCAXJL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 2.64, HBA 3, HBD 0, PSA 52.97, QED 0.64
Compound (SMILES): Cc1no[n+]([O-])c1-c1ccccc1
InChIKey: QWDAWMYUIOELBQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 1.28, HBA 3, HBD 0, PSA 52.97, QED 0.61
Compound (SMILES): COc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: JHLAHGBCGHFLLN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 0.98, HBA 4, HBD 0, PSA 62.2, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1
InChIKey: RJQGVHNEWQHPDX-RUDMXATFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.4, ALogP 3.89, HBA 8, HBD 1, PSA 133.79, QED 0.35
Compound (SMILES): CC(C)c1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: RSEIKVGGJZGPNC-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 455.47, ALogP 5.29, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): CCCc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: IDZNQQYUSYPESR-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.47, ALogP 5.12, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccs4)cc3c2=O)cc1
InChIKey: BOXNUIJOBFSQPT-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.52, ALogP 5.89, HBA 7, HBD 1, PSA 115.33, QED 0.23
Compound (SMILES): NC(=O)C(CCC(=O)O)NC(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: CILFKLCFPHNPJZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.35, ALogP 1.51, HBA 4, HBD 4, PSA 129.72, QED 0.61
Compound (SMILES): NCCCCC(NC(=O)c1ccc(-c2cccc(O)c2)cc1)C(N)=O
InChIKey: ICNGGTFPFNTKIT-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 341.41, ALogP 1.77, HBA 4, HBD 4, PSA 118.44, QED 0.55
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccc3[nH]ccc23)cc1
InChIKey: RFTIIWAKGXYCRV-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 383.45, ALogP 3.66, HBA 2, HBD 3, PSA 87.98, QED 0.47
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccc(O)c2)cc1O
InChIKey: AZWYITDDZJFJGD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 376.41, ALogP 2.59, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccc(O)c2)c(O)c1
InChIKey: SCDSELIBJNSEDK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 376.41, ALogP 2.59, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: APAWICYFJOXVSI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.35, ALogP 3.84, HBA 6, HBD 2, PSA 98.2, QED 0.46
Compound (SMILES): CC(=O)N(O)CCC(=O)O
InChIKey: LHKANXXRMMZCKB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 147.13, ALogP -0.3, HBA 3, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): CN(C)CCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: ITDGXZXMVPWEMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): CN(C)CCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: PGACAHVQMDGYFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 260.33, ALogP 1.19, HBA 4, HBD 2, PSA 81.08, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2
InChIKey: SKSMFVZCCJUUTA-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 479.61, ALogP 3.31, HBA 6, HBD 3, PSA 99.35, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)c(F)c1OCCN(C)C)NC2
InChIKey: SCVXFTRWQZQRMC-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.52, ALogP 2.82, HBA 6, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1cc(F)c(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: UXHKUFKAQXYTCU-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.52, ALogP 2.82, HBA 6, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1c(F)cc(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: SWEIFXYFQSCGFH-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.52, ALogP 2.82, HBA 6, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: DPKGPEGXWFTAIR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6His-tagged human HSP90alpha N-terminal domain (1 to 223 residues) expressed in Escherichia coli BL21 DE3 cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 297.35, ALogP 3.38, HBA 3, HBD 2, PSA 60.77, QED 0.89
Compound (SMILES): Nc1n[nH]c(N2CCN(CCOc3ccc(Br)cc3)CC2)n1
InChIKey: GGFPYJPCWQIIKE-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of acidic mammalian chitinase after 60 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.25, ALogP 1.35, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1
InChIKey: ZAXKSLQZANTESC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 3.19, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: BUUOLGKPFRELSS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.84, ALogP 4.44, HBA 4, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: OLEMIRNFAJNPKY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.79, ALogP 2.9, HBA 5, HBD 1, PSA 71.35, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C#N)C1c1ccccc1Cl
InChIKey: FONVSYLXWUQRJN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.86, ALogP 4.8, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(C)=C(C#N)C1c1ccccc1Cl
InChIKey: QIBPOJRXAVDMKA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.3, ALogP 5.45, HBA 4, HBD 1, PSA 62.12, QED 0.68
Compound (SMILES): COC(=O)C1=C(Cc2ccccc2)NC(C)=C(C#N)C1c1ccccc1Cl
InChIKey: MGFCKVJJCBNEQH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.86, ALogP 4.49, HBA 4, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1
InChIKey: MHNSKVYWFDVXHV-GMAHTHKFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.6, HBA 4, HBD 1, PSA 76.69, QED 0.84
Compound (SMILES): Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: MLSLCRTVTQJOGF-UPVQGACJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.49, ALogP 4.91, HBA 4, HBD 1, PSA 76.69, QED 0.8
Compound (SMILES): COc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: DIXPGEVTBJXMRW-URXFXBBRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.49, ALogP 4.61, HBA 5, HBD 1, PSA 85.92, QED 0.79
Compound (SMILES): COCc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: ZSUYITZYHVOSGB-ZCYQVOJMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.52, ALogP 4.75, HBA 5, HBD 1, PSA 85.92, QED 0.74
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2c1
InChIKey: NTQNLDBVWGBOOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.53, ALogP 4.45, HBA 5, HBD 2, PSA 53.08, QED 0.69
Compound (SMILES): O=[N+]([O-])c1no[n+]([O-])c1-c1ccccc1
InChIKey: XIEWBGZOLGSTEO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.15, ALogP 0.88, HBA 5, HBD 0, PSA 96.11, QED 0.41
Compound (SMILES): O=[N+]([O-])c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: YCYGCMHATNZXJZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 207.15, ALogP 0.88, HBA 5, HBD 0, PSA 96.11, QED 0.41
Compound (SMILES): NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
InChIKey: URWBEJZZFHZFJY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: DSSZDNBKKXDICA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1
InChIKey: YAFQLVVRTOWGQM-DBJUCQNNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.53, ALogP 6.33, HBA 6, HBD 1, PSA 115.33, QED 0.15
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(N)=O)cc3)c(=O)c2c1
InChIKey: YJOCLYCUGNNODF-LFYBBSHMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 442.43, ALogP 3.57, HBA 7, HBD 1, PSA 130.35, QED 0.36
Compound (SMILES): COC(=O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(OC)cc3c2=O)cc1
InChIKey: GFSBACWRDYBAJK-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 457.44, ALogP 4.26, HBA 8, HBD 0, PSA 113.56, QED 0.24
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: XHOIRZJBFPASOX-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 360.41, ALogP 2.89, HBA 3, HBD 3, PSA 92.42, QED 0.63
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)cc1
InChIKey: OIQVVMKIRCJNFA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 350.44, ALogP 3.24, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1
InChIKey: RIQDTIPATXJLMH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 351.43, ALogP 2.64, HBA 4, HBD 2, PSA 85.08, QED 0.72
Compound (SMILES): CN(C)CCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: ZJCVVCAESRPFCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.36, ALogP 1.58, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: FRFHWXZBVUOLJY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CN(C)CCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: WWLPYEGNHQEHQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CN(C)CCCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: HOLJHDSOYSDYDG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.44, ALogP 2.75, HBA 4, HBD 2, PSA 81.08, QED 0.29
Compound (SMILES): CN(C)CCCCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: CUHRUWZDQFTEIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.47, ALogP 3.14, HBA 4, HBD 2, PSA 81.08, QED 0.27
Compound (SMILES): CC(C)CCCCCC(=O)N(O)CCC(=O)O
InChIKey: ZKDGGHPJDJAZCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 245.32, ALogP 2.29, HBA 3, HBD 2, PSA 77.84, QED 0.37
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: BKCNFBWOOAHROL-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1C
InChIKey: DQDGPBWHPGDZRS-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.52, ALogP 3.15, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): CCN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: ZNDQOACBIHODQO-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.55, ALogP 3.54, HBA 5, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1CC1CC1
InChIKey: MXDBMICZQGOQAX-RUZDIDTESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.58, ALogP 3.93, HBA 5, HBD 2, PSA 73.49, QED 0.49
Compound (SMILES): N=C(N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HYVSDWLVUBTZRD-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of acidic mammalian chitinase after 60 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 238.72, ALogP 1.36, HBA 2, HBD 2, PSA 56.35, QED 0.57
Compound (SMILES): CCNC(=O)c1cccnc1N1CCN(C)CC1
InChIKey: KCRYVRIFQJRTDD-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of acidic mammalian chitinase after 60 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 248.33, ALogP 0.58, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccccc1
InChIKey: IDTXXTLDITWTDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.31, ALogP 2.75, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccccc2)C(C#N)=C(C)N1
InChIKey: LIWPBFULSCHDMB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 296.37, ALogP 3.4, HBA 4, HBD 1, PSA 62.12, QED 0.87
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1
InChIKey: ZBHGJXVSUFQFPP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.81, ALogP 4.19, HBA 4, HBD 1, PSA 62.12, QED 0.83
Compound (SMILES): COC(=O)C1=C(C(F)(F)F)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: PZBXDKKVRHRWOI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.72, ALogP 3.95, HBA 4, HBD 1, PSA 62.12, QED 0.63
Compound (SMILES): COC(=O)C1=C(C(F)(F)F)N(C)C(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: BAVATTCEWXIPMY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 388.75, ALogP 4.3, HBA 4, HBD 0, PSA 53.33, QED 0.56
Compound (SMILES): COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: VKOYHMBQGJRYAN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1OCc1ccccc1
InChIKey: LZANSTWSRRTTES-FIBWVYCGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.59, ALogP 6.18, HBA 5, HBD 1, PSA 85.92, QED 0.44
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1O
InChIKey: GDQATWUMTKAJFP-REWPJTCUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 401.47, ALogP 4.31, HBA 5, HBD 2, PSA 96.92, QED 0.8
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
InChIKey: UBESEYXEUQPQOS-GOTSBHOMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.85, ALogP 4.91, HBA 5, HBD 1, PSA 85.92, QED 0.62
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: LBEKTJBRSKFIBJ-VXKWHMMOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.88, ALogP 4.59, HBA 5, HBD 1, PSA 85.92, QED 0.78
Compound (SMILES): c1cnc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2c1
InChIKey: CCFDIYHYMLEWKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): c1cc2cc(-c3ccnc(NC4CCCCC4)c3)nc(N3CCNCC3)c2cn1
InChIKey: ORRKAEUVRCGTKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): c1cnc2cc(-c3ccnc(NC4CCCCC4)c3)nc(N3CCNCC3)c2c1
InChIKey: BGIJGABXTZLUDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)nc2c1
InChIKey: RLTFDANRUOVLGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): NC(=O)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PEFWQSMSSURTDP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.24, ALogP -0.76, HBA 6, HBD 1, PSA 130.2, QED 0.73
Compound (SMILES): NC(=O)c1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
InChIKey: JQHWIBLQDQJXQC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 269.24, ALogP -0.76, HBA 6, HBD 1, PSA 130.2, QED 0.73
Compound (SMILES): N#Cc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: LJJUOGBZQYVVRO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 251.22, ALogP 0.01, HBA 6, HBD 0, PSA 110.9, QED 0.7
Compound (SMILES): N#Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
InChIKey: SFPIYSHETFEEQG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 251.22, ALogP 0.01, HBA 6, HBD 0, PSA 110.9, QED 0.7
Compound (SMILES): COc1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: NCIFKAOZYHETRY-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 428.44, ALogP 4.27, HBA 6, HBD 1, PSA 90.65, QED 0.49
Compound (SMILES): COC(=O)c1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: UEOQWFSGDDLBLM-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.45, ALogP 4.05, HBA 7, HBD 1, PSA 107.72, QED 0.44
Compound (SMILES): COC(=O)c1ccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1C(=O)OC
InChIKey: CMHHNESVQBTQLG-WLRTZDKTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 514.49, ALogP 3.84, HBA 9, HBD 1, PSA 134.02, QED 0.37
Compound (SMILES): CN(C)CCCCCCCCN(O)C(=O)CCC(=O)O.Cl
InChIKey: NZQQFCWUUPREEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: VJNUIYKPYDEVGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.47, ALogP 3.14, HBA 4, HBD 2, PSA 81.08, QED 0.27
Compound (SMILES): CN(CCCCCCCCC(=O)N(O)CCC(=O)O)Cc1ccccc1.Cl
InChIKey: YLEBNWSYEAYGTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.49, ALogP 3.54, HBA 4, HBD 2, PSA 81.08, QED 0.3
Compound (SMILES): CNCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: MJNZLPUALQHHCE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 274.36, ALogP 1.63, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)C
InChIKey: FXQMGEAKULJETH-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 508.6, ALogP 2.61, HBA 6, HBD 2, PSA 93.8, QED 0.46
Compound (SMILES): CCN1Cc2ccc(OC)cc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: BDECBFLDUBSENR-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.57, ALogP 3.55, HBA 6, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): CCC(c1ccc(-c2ccc(OC)cc2)cc1)c1cccnc1
InChIKey: SDMSAVTUYNKHPM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.41, ALogP 5.3, HBA 2, HBD 0, PSA 22.12, QED 0.64
Compound (SMILES): CCC(c1ccncc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: DURIQWOMVBEIPW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 303.41, ALogP 5.3, HBA 2, HBD 0, PSA 22.12, QED 0.64
Compound (SMILES): COC(=O)C1=C(Cn2cccn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: DSSRNDXICGBGMR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: MSXMGTMTOVJLOZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.8, ALogP 2.68, HBA 7, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-OAHLLOKOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CO[C@H]3[C@H]2C2CCCC2)cc1Cl
InChIKey: LBEKTJBRSKFIBJ-FGZHOGPDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.88, ALogP 4.59, HBA 5, HBD 1, PSA 85.92, QED 0.78
Compound (SMILES): Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@H]3[C@H]2C2CCCC2)ccc1C#N
InChIKey: SSZMAARPGXYFMA-DHIUTWEWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.47, ALogP 4.25, HBA 5, HBD 1, PSA 85.92, QED 0.83
Compound (SMILES): C[C@]12CCc3cc(C(=O)O)ccc3C1=NN(c1ccc(C#N)c(Cl)c1)[C@H]2C1CCCC1
InChIKey: PPFCSJSDICUJFB-ZCYQVOJMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.94, ALogP 5.65, HBA 4, HBD 1, PSA 76.69, QED 0.68
Compound (SMILES): Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: SSZMAARPGXYFMA-GOTSBHOMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.47, ALogP 4.25, HBA 5, HBD 1, PSA 85.92, QED 0.83
Compound (SMILES): CC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIKey: VEZZBPBPTOZPBS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.42, ALogP 2.67, HBA 7, HBD 1, PSA 88.39, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)C[C@H](C)N1
InChIKey: SEBBJZUTFAVAIT-HDICACEKSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.57, ALogP 4.62, HBA 6, HBD 2, PSA 65.97, QED 0.65
Compound (SMILES): CN1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: ODZDPBQFGKFNOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.55, ALogP 4.19, HBA 6, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): CC(C)CN1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: PLMLKPBHGMZTSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.63, ALogP 5.21, HBA 6, HBD 1, PSA 57.18, QED 0.56
Compound (SMILES): c1cc2c(N3CCN(CC4CC4)CC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: IDPLIEOQLDDUNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.61, ALogP 4.97, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): CCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PEPVFNXUEUPZBF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.37, ALogP 2.1, HBA 6, HBD 0, PSA 96.34, QED 0.54
Compound (SMILES): CCCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: YKZYJJZHFJGMJT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 354.43, ALogP 2.88, HBA 6, HBD 0, PSA 96.34, QED 0.48
Compound (SMILES): CCCCCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: BLWYYRNWYFXCHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.48, ALogP 3.66, HBA 6, HBD 0, PSA 96.34, QED 0.41
Compound (SMILES): CC(C)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: CSHHNDUAIYOOEE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 284.29, ALogP 0.93, HBA 6, HBD 0, PSA 96.34, QED 0.77
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: YSVMSBUIPSPDLC-OVCLIPMQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 414.49, ALogP 4.98, HBA 5, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: SOLQZDHSHUHUKY-NTEUORMPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 393.4, ALogP 4.13, HBA 5, HBD 1, PSA 95.98, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: OWERKTVMBZKMKP-CXUHLZMHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 411.46, ALogP 4.32, HBA 5, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: HKBCLLAGNDHRQB-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 434.4, ALogP 4.86, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1
InChIKey: IRXNZDLBTXVBDW-GVAUOCQISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: ICQVSZFWVUBYSI-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat brain KAT2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.36, ALogP 0.79, HBA 7, HBD 2, PSA 101.03, QED 0.76
Compound (SMILES): C[C@@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: ICQVSZFWVUBYSI-SECBINFHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant MBP-KAT2 expressed in HEK293 cells assessed as conversion of L-kynurenine to kynurenic acid after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.36, ALogP 0.79, HBA 7, HBD 2, PSA 101.03, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(C(O)n3ccnc3)cc2)cc1
InChIKey: ZYNBWUOKYVUBFF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.3, ALogP 2.79, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): Oc1ccc(-c2ccc(C(O)c3cccnc3)cc2)cc1
InChIKey: ZSARFSCMOGDZTE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.32, ALogP 3.54, HBA 3, HBD 2, PSA 53.35, QED 0.77