lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCO)NC2
InChIKey: ONHCLCTUFDJBOB-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.46, ALogP 2.11, HBA 6, HBD 4, PSA 108.5, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)NC2
InChIKey: RTMJVESPPUPIMR-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.6, ALogP 3.39, HBA 6, HBD 3, PSA 82.28, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3c[nH]nc3C)cc1SCCN(C)C)NC2
InChIKey: XZMUBCUUJRFNJF-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.62, ALogP 3.7, HBA 6, HBD 3, PSA 82.28, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: HIBGPRWWCKCJIN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 320.75, ALogP 3.41, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: RNQOQGINTAOCKX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.82, ALogP 4.05, HBA 4, HBD 1, PSA 62.12, QED 0.85
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: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 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: 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 = 36000 nM (pChEMBL 4.440000057220459)
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/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 = 6000 nM (pChEMBL 5.21999979019165)
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/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 = 18000 nM (pChEMBL 4.75)
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: 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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.52, ALogP 5.89, HBA 7, HBD 1, PSA 115.33, QED 0.23
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
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Binding affinity to biotinylated-acidic mammalian chitinase
Measurement: Kd = 1690 nM (pChEMBL 5.769999980926514)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.84, ALogP 4.44, 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: 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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.47, ALogP 4.6, HBA 4, HBD 1, PSA 76.69, QED 0.84
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 98000 nM (pChEMBL 4.010000228881836)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 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/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 = 30000 nM (pChEMBL 4.519999980926514)
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/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 = 58000 nM (pChEMBL 4.239999771118164)
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/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 = 39000 nM (pChEMBL 4.409999847412109)
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)c1ccc(-c2cccs2)nc1
InChIKey: RIQDTIPATXJLMH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHF7
Assay: Inhibition of H-PGDH in mouse BMDM cells assessed as inhibition of LPS-stimulated PGD2 production after 24 hrs by EIA
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.47, ALogP 3.14, HBA 4, HBD 2, PSA 81.08, QED 0.27
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: BKCNFBWOOAHROL-OAQYLSRUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Binding affinity to biotinylated-acidic mammalian chitinase
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 238.72, ALogP 1.36, HBA 2, HBD 2, PSA 56.35, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccccc1
InChIKey: IDTXXTLDITWTDQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
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(c2ccc(F)cc2Cl)C(C#N)=C(C)N1
InChIKey: ZBHGJXVSUFQFPP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.72, ALogP 3.95, HBA 4, HBD 1, PSA 62.12, QED 0.63
Compound (SMILES): COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: VKOYHMBQGJRYAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
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 assessed as HDAC5 neuclear export
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 1558 nM (pChEMBL 5.809999942779541)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 85800 nM (pChEMBL 4.070000171661377)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 29500 nM (pChEMBL 4.53000020980835)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
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/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 = 18000 nM (pChEMBL 4.75)
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/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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 456.45, ALogP 4.05, HBA 7, HBD 1, PSA 107.72, QED 0.44
Compound (SMILES): CN(C)CCCCCCCCN(O)C(=O)CCC(=O)O.Cl
InChIKey: NZQQFCWUUPREEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 274.36, ALogP 1.63, HBA 4, HBD 3, PSA 89.87, QED 0.29
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
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.57, ALogP 3.55, HBA 6, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): COC(=O)C1=C(Cn2cccn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: DSSRNDXICGBGMR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: SSZMAARPGXYFMA-GOTSBHOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
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 assessed as HDAC5 neuclear export
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
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/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 = 42000 nM (pChEMBL 4.380000114440918)
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/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 = 28000 nM (pChEMBL 4.550000190734863)
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: 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 = 53000 nM (pChEMBL 4.28000020980835)
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/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 = 89000 nM (pChEMBL 4.050000190734863)
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: Ki = 3100 nM (pChEMBL 5.510000228881836)
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--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of KAT1 in human prefrontal cortex homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(C(O)c3ccncc3)cc2)cc1
InChIKey: ABUNZHUAYBOXCN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 277.32, ALogP 3.54, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: DFRORZVGCQQRJH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(F)cc2)cc1
InChIKey: FXUCYRRIEXLTRF-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG at 10 uM
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.4, ALogP 4.49, HBA 5, HBD 1, PSA 85.39, QED 0.55
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): c1cc2c(N3CCN(C4CC4)CC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: AIDDIHXAPHOOIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.58, ALogP 4.72, HBA 6, HBD 1, PSA 57.18, QED 0.63
Compound (SMILES): NCC1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: QWNXSMLOHRKBQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.57, ALogP 4.61, HBA 6, HBD 2, PSA 79.96, QED 0.63
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCOCC4)c3)cc2cn1
InChIKey: SEYQRQBRHJEPCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 2.69, HBA 7, HBD 2, PSA 75.2, QED 0.71
Compound (SMILES): CC(C)CN1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: PQIBJTXBLUQNSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.6, ALogP 4.06, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(Oc2ccccc2)no[n+]1[O-]
InChIKey: UVZTYJQVZKHPTP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.31, ALogP 1.93, HBA 6, HBD 0, PSA 96.34, QED 0.68
Compound (SMILES): CCCCOc1nonc1S(=O)(=O)c1ccccc1
InChIKey: CMXONGPBKCJQEP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 2.08, HBA 6, HBD 0, PSA 82.29, QED 0.75
Compound (SMILES): CCCCCCOc1nonc1S(=O)(=O)c1ccccc1
InChIKey: CAMISMQPACOCDV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 2.86, HBA 6, HBD 0, PSA 82.29, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: MILASULEORRJGF-KGVSQERTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1-c1c(Cl)cnn1C
InChIKey: XKHWMPOANMCBHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.96, ALogP 4.28, HBA 5, HBD 1, PSA 62.63, QED 0.58
Compound (SMILES): O=C(Nc1n[nH]cc1Br)N1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UGJXHJIPJBYGQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.26, ALogP 2.7, HBA 3, HBD 2, PSA 64.26, QED 0.84
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3)CC2)n1
InChIKey: WFDXGNUMPMZZOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 395.28, ALogP 2.32, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1
InChIKey: PWQGHDPHOSZSAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.29, ALogP 2.18, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: HURKLDLRCGKBKL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 302.38, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Fc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: NDUUGOAGHNLAIZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 263.31, ALogP 4.48, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1
InChIKey: WBHQYBZRTAEHRR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human MOF expressed in Escherichia coli BL21(DE3) cells using [14C]AC-CoA and histone H4 as substrate after 5 mins by scintillation counting
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 340.46, ALogP 5.39, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(C2=NN(c3ccc(C#N)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: HKUKEMRCCWWBFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG at 10 uM
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.56, ALogP 4.69, HBA 5, HBD 0, PSA 62.94, QED 0.5
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(C(=O)O)cc2)cc1
InChIKey: UCQQMFOVKKIDBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG at 10 uM
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.42, ALogP 4.05, HBA 6, HBD 2, PSA 122.69, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1
InChIKey: WEJFKQDHBKGIHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG at 10 uM
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.4, ALogP 4.31, HBA 5, HBD 2, PSA 98.9, QED 0.52
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: APLCVMGPRRUYPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG at 10 uM
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.4, ALogP 4.75, HBA 4, HBD 1, PSA 76.69, QED 0.7
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(Br)cccc21
InChIKey: BEZKFNRZGGBEQX-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccccc3)ccc21
InChIKey: FHOJGOWAGBEJGR-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21
InChIKey: KDRRURQANSXWJL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-MDZDMXLPSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(C#N)c3)ccc21
InChIKey: MUNUEDYKNGNTCT-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.5, ALogP 5.48, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): OCCNc1nc(-c2ccnc(NC3CCCCC3)c2)cc2cnccc12
InChIKey: ZXFOIAFJMMZVGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.47, ALogP 3.84, HBA 6, HBD 3, PSA 82.96, QED 0.62