lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(c2ncnn2-c2ccc(F)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: OJZDNXXSYXZGGY-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.3, ALogP 5.36, HBA 6, HBD 1, PSA 60.56, QED 0.47
Compound (SMILES): CC1=C(c2ncnn2-c2cccc(F)c2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: BEKYVAKYGYYTAD-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.3, ALogP 5.36, HBA 6, HBD 1, PSA 60.56, QED 0.47
Compound (SMILES): CC1=C(c2ncnn2-c2ccccc2F)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: PBIWHQJMLIKBHX-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.3, ALogP 5.36, HBA 6, HBD 1, PSA 60.56, QED 0.47
Compound (SMILES): COc1ccccc1-n1ncnc1C1=C(C)Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: SWHDFGKGKHTNCV-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.33, ALogP 5.23, HBA 7, HBD 1, PSA 69.79, QED 0.46
Compound (SMILES): CC1=C(c2ncnn2-c2ccc(C)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: YAZUQCNBXHFVGY-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.33, ALogP 5.53, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): CC1=C(c2ncn(-c3ccccc3C)n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: OAJHGUMXZKFAAM-JOCHJYFZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.36, ALogP 5.83, HBA 6, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): CC1=C(c2ncnn2Cc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: GKGJLZSZUCPJOT-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 437.33, ALogP 5.28, HBA 6, HBD 1, PSA 60.56, QED 0.47
Compound (SMILES): CC(=O)NCc1cccc(-c2cc(=O)n(CC3CN4CCC3CC4)c3ccccc23)c1
InChIKey: UJGOADHVWOJKPW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.54, ALogP 3.65, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2cc(=O)n(CC3CN4CCC3CC4)c3ccccc23)c1
InChIKey: BWIUDGOSVXNDKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as area under the curve of acetylcholine-induced response by whole-cell patch clamp electrophysiology paradigm assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.59, ALogP 3.06, HBA 5, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): O=c1cc(-c2cccc3[nH]ccc23)c2ccccc2n1CC1CN2CCC1CC2
InChIKey: IOTQYEJCFAERLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as area under the curve of acetylcholine-induced response by whole-cell patch clamp electrophysiology paradigm assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.5, ALogP 4.49, HBA 3, HBD 1, PSA 41.03, QED 0.57
Compound (SMILES): CC(=O)NCc1cccc(-c2cc(=O)n(CC3CCCNC3)c3ccccc23)c1
InChIKey: DQDBUGTUCPVHGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.5, ALogP 3.3, HBA 4, HBD 2, PSA 63.13, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(=O)n(CC3CCCNC3)c3ccccc23)cc1
InChIKey: FJCOVBOBUYSQLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.98, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): O=c1cc(-c2cccc3[nH]ccc23)c2ccccc2n1CC1CCCNC1
InChIKey: RPCSWDCGTNITFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.46, ALogP 4.15, HBA 3, HBD 2, PSA 49.82, QED 0.58
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2cc(=O)n(CC3CCCNC3)c3ccccc23)c1
InChIKey: FOWVQFDPWDXNFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.55, ALogP 2.72, HBA 5, HBD 2, PSA 80.2, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCCNC3)c3ccccc23)c1
InChIKey: WWQIGCBVELGIIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.45, ALogP 3.68, HBA 4, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): Cc1ccccc1-c1cc(=O)n(CC2CCCNC2)c2ccccc12
InChIKey: BELSRMINJKGCEV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.45, ALogP 3.98, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1CC2
InChIKey: GIVLVDCIMORORF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as area under the curve of acetylcholine-induced response by whole-cell patch clamp electrophysiology paradigm assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.46, ALogP 4.01, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccccc2n1CC1CNCCO1
InChIKey: NCANIKGDAMBPHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as area under the curve of acetylcholine-induced response by whole-cell patch clamp electrophysiology paradigm assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.39, ALogP 2.66, HBA 4, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): CN1CCCC(Cn2c(=O)c(C#N)c(-c3ccccc3)c3ccccc32)C1
InChIKey: ZQHHWQWMINNVJW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 3.88, HBA 4, HBD 0, PSA 49.03, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccccc2n1CC1CCCNC1
InChIKey: UNHPJHBWQMDGOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as area under the curve of acetylcholine-induced response by whole-cell patch clamp electrophysiology paradigm assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.42, ALogP 3.67, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)c2ccccc2n(CC2CCCNC2)c1=O
InChIKey: RKKNJNXBLNMIGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 343.43, ALogP 3.54, HBA 4, HBD 1, PSA 57.82, QED 0.79
Compound (SMILES): CNCCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: AJYCVJFUVGNVAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.39, ALogP 3.15, HBA 4, HBD 1, PSA 57.82, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccccc2)c2ccccc2n(CCCN2CCCC2)c1=O
InChIKey: XJHILKIGPQHIBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 357.46, ALogP 4.03, HBA 4, HBD 0, PSA 49.03, QED 0.69
Compound (SMILES): CCN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: KJMIVSUSISYHBQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.45, ALogP 3.88, HBA 4, HBD 0, PSA 49.03, QED 0.68
Compound (SMILES): CC(CN(C)C)Cn1c(=O)cc(-c2ccccc2)c2ccccc21
InChIKey: IIDYQBCGNGALRC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.87, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)cc2ccccc21
InChIKey: VMCSKXCNFOKBCL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.82, HBA 4, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): CC(CCn1c(=O)cc(-c2ccccc2)c2ccccc21)N(C)C
InChIKey: YUFLLQAHVLBWMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CN(C)CCCn1ccc(-c2ccccc2)c(C#N)c1=O
InChIKey: ABBPGRQIRJWKDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 2.34, HBA 4, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as area under the curve of acetylcholine-induced response by whole-cell patch clamp electrophysiology paradigm assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): CN(C)CCCn1c(=O)cc(-c2ccccc2)c2ccccc21
InChIKey: WFJKHMJBLYPBQZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.41, ALogP 3.62, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CN(C)CCn1c(=O)cc(-c2ccccc2)c2ccccc21
InChIKey: NMSFCMGAVJTZIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 3.23, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CN(C)CCCCn1c(=O)cc(-c2ccccc2)c2ccccc21
InChIKey: LDBMUQDPXOKDNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccc(Cl)c(Cl)c1
InChIKey: HWVYEJSDZIVHIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.27, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(Cl)c1
InChIKey: FGWZQVYETWFODL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 313.83, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccc(Br)cc1
InChIKey: MYVMDLNNVMLPQJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.28, ALogP 2.75, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(Cl)c1
InChIKey: QSSZMHMBGVJKCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 299.8, ALogP 2.6, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: WNZTZQOHCVVVDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 279.38, ALogP 2.26, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(C(F)(F)F)c1
InChIKey: YRHTVCCWOBRDRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 333.35, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: OPJXLDWSRVBHJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.35, ALogP 1.86, HBA 4, HBD 1, PSA 66.61, QED 0.68
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1F
InChIKey: IMRYAGOXASAULY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 283.35, ALogP 2.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(F)c(F)c1
InChIKey: YDLWLZDVUCXHBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.34, ALogP 2.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(F)cc1
InChIKey: ZNCNRWUMNFNHSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 283.35, ALogP 2.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(I)cc1
InChIKey: LTAWJWNPMAZAIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.25, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(I)c1
InChIKey: CAYMCWKKHULDBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.25, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(Br)cc1
InChIKey: HJIUUFVNVAIXGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 344.25, ALogP 2.71, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(F)c1)C(=O)NO
InChIKey: YJSFJCPVBVGKKB-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.3, ALogP 1.87, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)NO
InChIKey: VFMABTGXYSZOEI-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 299.76, ALogP 2.38, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)NO
InChIKey: VMXFKZHHUWAWFR-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.21, ALogP 2.49, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c1
InChIKey: XGGXQGDIHJHVHO-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 279.34, ALogP 2.04, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c1
InChIKey: OWKQRQRELYLWMT-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 295.34, ALogP 1.74, HBA 4, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)NO
InChIKey: JJTGEKDSNQBQPN-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 333.31, ALogP 2.75, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(O)c1)C(=O)NO
InChIKey: ZTTSJEMEHNIISK-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.31, ALogP 1.43, HBA 4, HBD 5, PSA 110.69, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1F)C(=O)NO
InChIKey: JFUPFMYCQHYCQD-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 297.33, ALogP 1.54, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO
InChIKey: GMYGHFKIKOTHED-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.79, ALogP 2.06, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1Br)C(=O)NO
InChIKey: YSFQMCLTCSUDDO-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.24, ALogP 2.17, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): Cc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: NYPQDKAFBOTHBO-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.37, ALogP 1.71, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)NO
InChIKey: RWIGPNFZQZONOD-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.79, ALogP 2.06, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1
InChIKey: XSZYRFNGBBJUNJ-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.37, ALogP 1.71, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1F)C(=O)NO
InChIKey: JTSSHCUIUIZLTB-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 283.3, ALogP 1.87, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1Cl)C(=O)NO
InChIKey: AWGZBZCOCWXAKT-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 299.76, ALogP 2.38, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1Br)C(=O)NO
InChIKey: UMAQQBGVOXNMKJ-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.21, ALogP 2.49, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: YFYYARIPVYPKOB-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.34, ALogP 2.04, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: XWQCVUORBFXWIH-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 295.34, ALogP 1.74, HBA 4, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)NO
InChIKey: MXSGSDPNVAFMQZ-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.31, ALogP 2.75, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1O)C(=O)NO
InChIKey: JZHOFAUMXMFXLX-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.31, ALogP 1.43, HBA 4, HBD 5, PSA 110.69, QED 0.32
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCCN4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1
InChIKey: KSUCZTJZFOROGX-IFFGZHMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 17880 nM (pChEMBL 4.75)
Descriptors: MW 681.84, ALogP 5.21, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: LJVOIVPCWUJLKZ-AVGIRGRJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 736.7, ALogP 6.21, HBA 6, HBD 2, PSA 102.06, QED 0.31
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: MKAYDZNCHVJHQA-FKJQTBCWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 24290 nM (pChEMBL 4.619999885559082)
Descriptors: MW 712.81, ALogP 4.81, HBA 8, HBD 2, PSA 145.2, QED 0.22
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: PGOMKJLRFYXFBY-JLOSPDJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 685.8, ALogP 5.04, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: NDMFPONKHVEFKT-JLOSPDJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 11740 nM (pChEMBL 4.929999828338623)
Descriptors: MW 702.26, ALogP 5.56, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1
InChIKey: TWKRFLWDMHZWHO-JYFOCSDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 36620 nM (pChEMBL 4.440000057220459)
Descriptors: MW 398.29, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIKey: UAALLHXUCALBPS-JYFOCSDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 54040 nM (pChEMBL 4.269999980926514)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: CDXLEFQOEJSRAZ-BEQMOXJMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 51160 nM (pChEMBL 4.289999961853027)
Descriptors: MW 419.39, ALogP 3.57, HBA 6, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)/C(=C/c2ccccc2C)C1
InChIKey: YYTCOYCBTWTKEO-JFMUQQRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 30020 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.45, ALogP 4.37, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)/C(=C/c2ccccc2OC)C1
InChIKey: ANDKTBBSVHIHPD-IWGRKNQJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 28920 nM (pChEMBL 4.539999961853027)
Descriptors: MW 389.45, ALogP 3.77, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: UKJSHSBQBOLBRO-QVLSZIRFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 685.8, ALogP 5.04, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: VONAWRRNWCSFFR-QVLSZIRFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 702.26, ALogP 5.56, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O
InChIKey: GRNVKQKRRGMSRY-LCXIOLFPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 697.84, ALogP 4.91, HBA 7, HBD 2, PSA 111.29, QED 0.37
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O
InChIKey: JLNJZGPYRYXGAE-IFFGZHMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 681.84, ALogP 5.21, HBA 6, HBD 2, PSA 102.06, QED 0.37
Compound (SMILES): O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIKey: YPJPJVJYEPAABA-QKHZYRMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 667.81, ALogP 4.91, HBA 6, HBD 2, PSA 102.06, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1cccc2ccccc12
InChIKey: ZGNYWDUENAFLJX-SYYPJRJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 11790 nM (pChEMBL 4.929999828338623)
Descriptors: MW 643.79, ALogP 7.59, HBA 4, HBD 1, PSA 69.72, QED 0.21
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1
InChIKey: FISLRWJREXCZGZ-BGPOSVGRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 29370 nM (pChEMBL 4.53000020980835)
Descriptors: MW 467.18, ALogP 6.36, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1
InChIKey: MTRUEVQGINMHEH-RPCRKUJJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 429.52, ALogP 6.06, HBA 2, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccccc2)CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C1=C\c1ccccc1
InChIKey: ZXNYKJWIZZJZPB-UEJDYGPVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 16290 nM (pChEMBL 4.789999961853027)
Descriptors: MW 543.67, ALogP 5.29, HBA 4, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2C)C1=O
InChIKey: ZFPYELATDAFWFI-NSQNZTPSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 571.72, ALogP 5.9, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C/C(=C\c2ccccc2OC)C1=O
InChIKey: UGCUKCYPAMRIBT-PJIGKQEJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 603.72, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.38
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2N=C(C)O[C@]21C
InChIKey: SQMJSIKUOUSKGN-HQNXNICLSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 675.82, ALogP 5.18, HBA 12, HBD 1, PSA 156.25, QED 0.09
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2N=C(CCC)O[C@]21C
InChIKey: IRMFTWFVMKFFMI-SMLHGJQPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 703.87, ALogP 5.96, HBA 12, HBD 1, PSA 156.25, QED 0.07
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2N=C(CCOCC)O[C@]21C
InChIKey: USQZBMKYUHMTCG-PMWCPBRVSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 733.9, ALogP 5.59, HBA 13, HBD 1, PSA 165.48, QED 0.06
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@]13O[C@]1(C)C(=O)O[C@@H]23
InChIKey: ASFJLBLUGLMZKI-FSIHEZPISA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 632.75, ALogP 4.97, HBA 11, HBD 0, PSA 144.03, QED 0.07
Compound (SMILES): Br.CC(C)(C)c1cc(-c2ccc(C3(O)CN4CCCCC4CO3)cc2)cc(C(C)(C)C)c1O
InChIKey: IAKIULQHWXPEBH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as inhibition of [3H] FPP conversion to squalene after 10 mins by scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.62, ALogP 5.68, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): Br.CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)OC2CCCCC21
InChIKey: CNFRXVLYDLPPCN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as inhibition of [3H] FPP conversion to squalene after 10 mins by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.65, ALogP 6.07, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): CCCCCCc1cn(C(=O)CCCC(=O)O)c2ccccc12
InChIKey: LLEKSNMHELTLQY-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 20680 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.41, ALogP 4.66, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCCCCCc1ccc2c(ccn2C(=O)CCCC(=O)O)c1
InChIKey: PSJMFNQZQTUWBN-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 17670 nM (pChEMBL 4.75)
Descriptors: MW 315.41, ALogP 4.66, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCCCCCc1ccc2ccn(C(=O)CCCC(=O)O)c2c1
InChIKey: VAHGIDCVRXHWJP-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 315.41, ALogP 4.66, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCCCCCc1cccc2ccn(C(=O)CCCC(=O)O)c12
InChIKey: YBBHHYAOEVVQMA-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 11770 nM (pChEMBL 4.929999828338623)
Descriptors: MW 315.41, ALogP 4.66, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): O=C(O)CCCC(=O)n1ccc2cc(Cl)ccc21
InChIKey: NXNLILGWWQNCLQ-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 265.7, ALogP 3.19, HBA 3, HBD 1, PSA 59.3, QED 0.92
Compound (SMILES): O=C(O)CCCC(=O)n1ccc2ccc(Cl)cc21
InChIKey: RKAWAGHUPPYAES-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.7, ALogP 3.19, HBA 3, HBD 1, PSA 59.3, QED 0.92
Compound (SMILES): O=C(O)CCCC(=O)n1ccc2ccccc21
InChIKey: XAVSTQXHBOXZIB-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.25, ALogP 2.54, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): CCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
InChIKey: STNXFUFGUJRZHY-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 315.41, ALogP 4.66, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): Oc1ccc(-c2cscc2-c2ccc(O)cc2F)c(F)c1
InChIKey: APIVWORSVXKTBM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2cscc2-c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: GZPALVSYJBDLGN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62