lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccc(O)cc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: JDGFZEMTYNYUDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.51, ALogP 2.77, HBA 6, HBD 2, PSA 95.52, QED 0.61
Compound (SMILES): COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: LTVIGJUDBNCHPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 443.91, ALogP 3.68, HBA 5, HBD 1, PSA 82.43, QED 0.66
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIKey: IAGKBCUKKSAKTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 428.46, ALogP 1.19, HBA 6, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
InChIKey: SUKHPNUTRMBUST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 524.62, ALogP 3.17, HBA 7, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: JDRRUNIVJVAXBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 518.59, ALogP 3.11, HBA 6, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: NTQHXNALUQPZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 519.58, ALogP 2.5, HBA 7, HBD 1, PSA 108.49, QED 0.46
Compound (SMILES): CC(C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: GXCGSCMUTWIBEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 484.57, ALogP 2.56, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: CCVBOAMGJQRBBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 470.55, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.6
Compound (SMILES): CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: TWJFMOWGAAKBEI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 456.52, ALogP 1.93, HBA 6, HBD 1, PSA 95.6, QED 0.64
Compound (SMILES): CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: ZWIJUUMFHSAWDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.49, ALogP 1.53, HBA 6, HBD 1, PSA 95.6, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1
InChIKey: ZBJVKCDYVCVOIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.56, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
InChIKey: DYGBNAYFDZEYBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.59, ALogP 2.18, HBA 7, HBD 1, PSA 104.83, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIKey: SKYFUELJMZKOQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.51, ALogP 4.15, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: LGGOCAASJDCIAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CCc1ccccc1
InChIKey: WEFMFNDPSRZTQZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 341.41, ALogP 1.82, HBA 4, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2
InChIKey: PAYUOEWQFXYUAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): O=C(CCc1ccncc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: PDQOVVDBQCANCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.5, ALogP 2.46, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(CCc1cccnc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: WEHBTALITPPXOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 2.46, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1F)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: HVPUASJORDGFQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.5, ALogP 3.2, HBA 5, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-OFVILXPXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) assessed as fibrin clot formation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: LHPLWSQPNALMBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: SAKCKGACQQZAFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.4, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
InChIKey: NIMPKNBPEACPAH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.42, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-HNNXBMFYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostatic vas deferens assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-RSAXXLAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostatic vas deferens assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-XFULWGLBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-RSAXXLAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostatic vas deferens assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-XFULWGLBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): CC(C)C(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: AQONVGWZCJECDU-DRXWIORDSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.43, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): CC(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: KGYJJKDSVCTGHM-RGPPAHDHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Sprague Dawley rat lung native NAAA enzyme using heptadecenoylethanolamide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 305.37, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: HZDBYMSLJOAPIN-JGVFFNPUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 215.25, ALogP 1.22, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCOCc1ccccc1
InChIKey: ONWSVHQOPFINPU-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: UPLC/MS Assay: NAAA protein preparation (10 ug) was pre-incubated with various concentrations of test compound or vehicle control in 100 mM NaH2PO4, 100 mM Tri Sodium Citrate Dehydrate, 0.1% Triton-X 100, 3 mM DTT, pH 4.5 for 30 min at 37° C. Duplicate samples were then incubated with 50 uM C17:1 10-cis-heptadecenoylethanolamide (Avanti Polar Lipids, Alabaster, Ala. USA) at 37° C. for 30 minutes. The reaction was terminated by the addition of 0.2 mL of cold methanol containing 1 nmol of heptadecanoic acid (NuChek Prep, Elysian, Minn. USA) as internal standard. Samples were then analyzed by UPLC/MS. Heptadecenoic and heptadecanoic acids were eluted on an Acquity UPLC BEH C18 column (50 mm length, 2.1 mm i.d., 1.7 um pore size, Waters) isocratically at 0.5 mL/min for 1.5 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% Acetic Acid and 5 mM Ammonium Acetate. The column temperature was 40° C. Electrospray ionization was in the negative mode, capillary voltage was 0.5 kV, cone voltage was 25 kV, desolvation temperature was 500° C. N2 was used as drying gas at a flow rate of 1000 L/hour and a temperature of 500° C. The [M-H]- ion was monitored in the selected-ion monitoring mode (m/z values: heptadecenoic acid 267.37, heptadecanoic acid 269.37). Calibration curves were generated using commercial heptadecenoic acid (NuCheck Prep). Inhibition of NAAA activity was calculated as reduction of heptadecenoic acid in the samples compared to vehicle controls. IC50 values were calculated by non-linear regression analysis of log [concentration]/inhibition curves using GraphPad Prism 5 (GraphPad Software Inc., CA-USA) applying a standard slope curve fitting.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 293.32, ALogP 1.63, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCC1CCCCC1
InChIKey: YPQGDZVBLUCGIC-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 297.39, ALogP 3.17, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2
InChIKey: BTCPLJSFXYRLAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.32, ALogP 3.49, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12
InChIKey: IMGVRRFHXDRFEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.31, ALogP 2.31, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2
InChIKey: RLEBLHKNUCJVNF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.28, ALogP 3.33, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1COCC2
InChIKey: HHLLHTOFIMTHMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 296.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCOC2
InChIKey: GECCSCOUJAXBHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 296.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XXPXDRGISDTQAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 668.77, ALogP 6.38, HBA 8, HBD 2, PSA 169.78, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: MJRBIOBGLNVVED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 668.77, ALogP 6.38, HBA 8, HBD 2, PSA 169.78, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
InChIKey: VMJCHDSHNPFCBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 641.77, ALogP 6.62, HBA 6, HBD 2, PSA 126.64, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: BDKLOIITDMWYEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 658.22, ALogP 7.13, HBA 6, HBD 2, PSA 126.64, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIKey: IDSZTVJHMVBJRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 702.67, ALogP 7.24, HBA 6, HBD 2, PSA 126.64, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1
InChIKey: DPDQYVAPNDCVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 639.77, ALogP 6.18, HBA 7, HBD 3, PSA 146.87, QED 0.3
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QTCXQOIOSYKOHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 653.8, ALogP 6.49, HBA 7, HBD 2, PSA 135.87, QED 0.31
Compound (SMILES): CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: IIFHTVVJFGXJLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 666.84, ALogP 6.54, HBA 7, HBD 2, PSA 129.88, QED 0.31
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: MDOLQJGTROCQMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 637.8, ALogP 6.78, HBA 6, HBD 2, PSA 126.64, QED 0.32
Compound (SMILES): CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: XXKOICWCWQEFQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 651.83, ALogP 7.04, HBA 6, HBD 2, PSA 126.64, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl
InChIKey: VASKUPQSVOFWRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 692.67, ALogP 7.78, HBA 6, HBD 2, PSA 126.64, QED 0.28
Compound (SMILES): COc1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)c1O
InChIKey: PPAXMARUZLKREI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 669.8, ALogP 6.19, HBA 8, HBD 3, PSA 156.1, QED 0.28
Compound (SMILES): N#Cc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: DVBNCGXMQBQXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 592.68, ALogP 5.08, HBA 7, HBD 2, PSA 150.43, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4Cl)C4=C3CCCC4=O)cc2)cc1
InChIKey: SIDMMHPAHVMHTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 636.56, ALogP 6.51, HBA 6, HBD 2, PSA 126.64, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OIRCLNPWMSOVAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1169.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: XGLOKDGUVCNLTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1169.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIKey: XVIZEBJJFLKEAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 623.78, ALogP 6.48, HBA 6, HBD 2, PSA 126.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1
InChIKey: ZSAMULDXGYPJNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 648.79, ALogP 6.35, HBA 7, HBD 2, PSA 150.43, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1
InChIKey: VWJGOOBPWOVVQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 648.79, ALogP 6.35, HBA 7, HBD 2, PSA 150.43, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC
InChIKey: QDZQDIUUJDAORK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)ccc1F
InChIKey: MJMOCVLIXYIPTG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.32, ALogP 4.76, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1OC
InChIKey: QKKFAWYMSIFENP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 348.35, ALogP 4.34, HBA 5, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3ccccc32)c1=O
InChIKey: DBBYOIZXTLKDGQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1
InChIKey: UWRXWXCFKUNBPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1OC
InChIKey: JNZVLQLHSXVIDH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1
InChIKey: LNVFIVSNGPLFPU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: SXBFFWXSDNBDGZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.71, ALogP 5.21, HBA 8, HBD 0, PSA 75.46, QED 0.27
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIKey: UKJHTSLJHWRDGS-AHWVRZQESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 502.62, ALogP 3.67, HBA 6, HBD 4, PSA 136.54, QED 0.23
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: PLKKJOBNGCNHOY-PMACEKPBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.56, ALogP 1.57, HBA 7, HBD 5, PSA 162.56, QED 0.18
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIKey: XPUCDWKMNQBXIH-OALUTQOASA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 441.53, ALogP 1.48, HBA 6, HBD 6, PSA 173.56, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: ASZXUJWASJMAAI-UPVQGACJSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.56, ALogP 2.39, HBA 7, HBD 5, PSA 156.77, QED 0.22
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIKey: JAOMIQIQBBRLQX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.3, ALogP 1.76, HBA 6, HBD 2, PSA 111.77, QED 0.52
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1
InChIKey: NDVGJTJBERLSGL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TPD2 activity using 5'phosphotyrosine-containing 19-mer single-stranded oligonucleotide DNA substrate by PAGE assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 382.34, ALogP 1.23, HBA 8, HBD 2, PSA 146, QED 0.44
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1
InChIKey: KJCUSTLTHCEPIZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.3, ALogP 2.05, HBA 5, HBD 1, PSA 91.54, QED 0.54
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIKey: ZGRZTJZRHOLFOO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.3, ALogP 1.76, HBA 6, HBD 2, PSA 111.77, QED 0.52
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: JQJIBNBBOIZWBL-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.98, ALogP 4.67, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: MFJOWCFANZXQBU-MXVIHJGJSA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HuH7 cell lysates
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 459.53, ALogP 4.16, HBA 6, HBD 3, PSA 91.55, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: LZLQWVSFCFCTJH-NJDAHSKKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.55, ALogP 4.48, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: KLRKVNKANBJQPN-SFHLNBCPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 4, PSA 111.78, QED 0.36
Compound (SMILES): CCC(CC)(NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: SMHAPWOYYUVEBT-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 471.61, ALogP 5.04, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: VLPQNEWDWXCJON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 0.6, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: DPYKXHOJAOLOOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.43, ALogP 3.6, HBA 4, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of mouse NAMPT after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: APSAUQSMWXXDST-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVRWXGKJXOBEQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 253.28, ALogP 4.05, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVDJGCDUAXDWHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: HXMFOYHQXLDGBG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: JSKZNFLNBMGDAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71