lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(I)ccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: SGYXYQQGWNUEIG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase, mitochondrial, putative (SINGLE PROTEIN), Plasmodium vivax (strain Salvador I)
UniProt: A5K1N1
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.61, ALogP 5.38, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): Cc1ccccc1/C=C/c1cc(O)c2ccccc2n1
InChIKey: NUTJRCJUMGYLIV-ZHACJKMWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.32, ALogP 4.42, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CCCCCC1CCCc2c1nc1ccccc1c2O
InChIKey: BLBSNYYRLAWWDS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 269.39, ALogP 4.94, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(-n2c(C)cc3ccccc32)s1
InChIKey: OQYMMMMIAASALW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.41, ALogP 4.14, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1ccc(N2CCSc3ccccc32)s1
InChIKey: RNLKPTOJCXLFDG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.45, ALogP 3.88, HBA 4, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C2NCCN(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XFQJUBHCQDVLTG-ZZILEJTHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 697.86, ALogP 3.28, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C3NCCN(Cc4ccccc4)C3=O)c2)cs1
InChIKey: JCNCCHUDAASMSY-GAVYTZHXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 611.77, ALogP 3.43, HBA 7, HBD 3, PSA 114.87, QED 0.24
Compound (SMILES): COc1cccc(C[C@@H]2CC[C@H]([C@@H](O)CNC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)N2)c1
InChIKey: SVEAFVVOJHTSHZ-VYIBGDTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 608.76, ALogP 3.04, HBA 7, HBD 4, PSA 137.07, QED 0.25
Compound (SMILES): Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)n1
InChIKey: VEJXOSJCHPXZKM-RACKDBBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 637.81, ALogP 4.13, HBA 7, HBD 3, PSA 114.87, QED 0.24
Compound (SMILES): Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H]3NCCN(CC(C)C)C3=O)c2)n1
InChIKey: WWXOTKXDYPYKEZ-CRNKYVSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 603.79, ALogP 3.59, HBA 7, HBD 3, PSA 114.87, QED 0.33
Compound (SMILES): COc1ccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C(=O)N4CCC[C@@H]4c4nc(C)cs4)c3)C2=O)cc1
InChIKey: NIXNYZQIKZUVFK-YGXYGYJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 667.83, ALogP 4.14, HBA 8, HBD 3, PSA 124.1, QED 0.22
Compound (SMILES): CC(C)CN1CCN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1=O
InChIKey: XVHBFKBJMOUAGF-GCJCAGDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 663.84, ALogP 2.73, HBA 7, HBD 4, PSA 148.15, QED 0.22
Compound (SMILES): COc1ccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)C2=O)cc1
InChIKey: LAYJOTDSIADFSB-FBCAFTLCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 727.88, ALogP 3.28, HBA 8, HBD 4, PSA 157.38, QED 0.15
Compound (SMILES): COc1cccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(C(=O)N4CCC[C@@H]4c4nc(C)cs4)c3)C2=O)c1
InChIKey: BVDPRXPLKWPERI-YGXYGYJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 667.83, ALogP 4.14, HBA 8, HBD 3, PSA 124.1, QED 0.22
Compound (SMILES): COc1cccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)C2=O)c1
InChIKey: LXVLCSGCXPGNLZ-FBCAFTLCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kinetic inhibition experiments were performed using the procedure as described in Ermolieff, et al. Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety. Briefly, assays were performed at pH 4, 37° C., by pre-incubation of memapsin 2 enzyme with compound for 20 minutes. Activity measure was initiated by addition of a fluorogenic substrate FS-2 (Bachem Americas, Torrance, Calif.).
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 727.88, ALogP 3.28, HBA 8, HBD 4, PSA 157.38, QED 0.15
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](Nc3nccc4ccccc34)CC[C@H]2C)c1
InChIKey: NTCHIMSKJJOQPB-UYAOXDASSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 426.52, ALogP 4.23, HBA 6, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cccc3ocnc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: KCSVKKJYYFTKCU-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.44, ALogP 3.48, HBA 7, HBD 0, PSA 86.28, QED 0.52
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cn1
InChIKey: XHKJBNCTUYFLDC-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.39, ALogP 2.78, HBA 5, HBD 2, PSA 94.03, QED 0.88
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(C3CCCC3)cn2)cn1
InChIKey: IQZKZQSOVLMDRA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.36, ALogP 2.39, HBA 5, HBD 2, PSA 94.03, QED 0.88
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(C3CCNCC3)cn2)cn1
InChIKey: ZPMPWZIJWOLMHZ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.38, ALogP 1.2, HBA 6, HBD 3, PSA 106.06, QED 0.77
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(C3CCN(c4ccccc4)C3=O)cn2)cn1
InChIKey: PZVHBTKXUXKQNV-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 391.43, ALogP 2.25, HBA 6, HBD 2, PSA 114.34, QED 0.67
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1
InChIKey: URJJJWWMUNFNGO-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.52, ALogP 3.18, HBA 6, HBD 3, PSA 123.13, QED 0.36
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)cn1
InChIKey: NPENPHRKLALGHB-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.48, ALogP 3.9, HBA 6, HBD 4, PSA 135.16, QED 0.34
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(CCC3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)cn2)cn1
InChIKey: QSHQJXGGJAQMDN-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.66, ALogP 4.73, HBA 6, HBD 2, PSA 114.34, QED 0.3
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(CC3CCCCN3C(=O)c3ccccc3)cn2)cn1
InChIKey: DXPCOTQKAXKFMI-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.51, ALogP 2.97, HBA 6, HBD 2, PSA 114.34, QED 0.59
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(CCC3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1
InChIKey: BJNWWXIWJGTHSF-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 475.59, ALogP 3.53, HBA 6, HBD 2, PSA 114.34, QED 0.46
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(CC3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)cn2)cn1
InChIKey: HXXCJSGIRMLZRA-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.64, ALogP 4.34, HBA 6, HBD 2, PSA 114.34, QED 0.34
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)cn1
InChIKey: XYEGDLRCNCXMHF-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.59, ALogP 3.53, HBA 6, HBD 2, PSA 114.34, QED 0.46
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(Cc3ccc(OC(F)(F)F)cc3)cn2)cn1
InChIKey: HGQDIZXJKHDJMJ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 406.36, ALogP 3.22, HBA 6, HBD 2, PSA 103.26, QED 0.62
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(Cc3csc4ccc(Cl)cc34)cn2)cn1
InChIKey: OUEPOKZKQATUTC-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.9, ALogP 4.19, HBA 6, HBD 2, PSA 94.03, QED 0.49
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1
InChIKey: FTKURWJYNUMVKL-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.46, ALogP 4.25, HBA 6, HBD 2, PSA 103.26, QED 0.43
Compound (SMILES): C#CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: OVRMEGOFIXQTHY-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.29, ALogP 0.9, HBA 5, HBD 2, PSA 94.03, QED 0.79
Compound (SMILES): CC1(C)CCC(n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)CC1
InChIKey: WEGXHKRQVOAGFJ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.44, ALogP 3.41, HBA 5, HBD 2, PSA 94.03, QED 0.87
Compound (SMILES): CCCNC(=O)Nc1ccc(-n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)cc1
InChIKey: SQPQZHRORMHFGV-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This entailed adding 29 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5/ml) to 1 μl of 5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzymic reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with water). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 408.46, ALogP 2.79, HBA 6, HBD 4, PSA 135.16, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccc(Br)cc1)CC2
InChIKey: YJSXGGIIMGDPMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.24, ALogP 3.54, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: GUJWDRGMHVEARL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.34, ALogP 2.68, HBA 5, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ccc([N+](=O)[O-])cn1)CC2
InChIKey: HZAZIEOZGMNOQZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.33, ALogP 2.08, HBA 6, HBD 3, PSA 117.39, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(C(F)(F)F)n1)CC2
InChIKey: YCXCETQUIDXZSH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.32, ALogP 2.58, HBA 5, HBD 3, PSA 87.14, QED 0.58
Compound (SMILES): CCOc1cc(C)nc(NC2CCc3ccc(C(=O)NO)cc3C2)n1
InChIKey: WBWFGMCELMVENS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.4, ALogP 2.27, HBA 6, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)cc1
InChIKey: JMHNLZDULQUHPT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.44, ALogP 3.54, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(F)cc3)n1)CC2
InChIKey: IEHTVDSYLAURFJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.41, ALogP 3.37, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): CN(C)c1cccc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)c1
InChIKey: AUYNOSRLDQHSIN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.49, ALogP 3.3, HBA 6, HBD 3, PSA 90.38, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)c(F)c1
InChIKey: UXVLWHRCKLQBKX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.43, ALogP 3.68, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): COc1ccc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)c(OC)c1
InChIKey: DWASHNRPGLJXQF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 420.47, ALogP 3.25, HBA 7, HBD 3, PSA 105.6, QED 0.42
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(C(F)(F)F)cc3)n1)CC2
InChIKey: HFIVCMJWKICFLR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.41, ALogP 4.25, HBA 5, HBD 3, PSA 87.14, QED 0.43
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(Cl)cc3Cl)n1)CC2
InChIKey: VUYOYAHDFFNJMT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.31, ALogP 4.54, HBA 5, HBD 3, PSA 87.14, QED 0.42