lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): ClCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: BELJXNCKIBYENW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.1, ALogP 5.81, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Clc1ccc(-c2c(-c3ccc(Cl)cc3Cl)nnn2Cc2ccccc2)cc1
InChIKey: UNOCVRDUYYKIOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 414.72, ALogP 6.62, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): COC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VPJFVFQGNDZMEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.66, ALogP 4.75, HBA 5, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): CCCn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FQCPDANIUNDLLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.68, ALogP 5.98, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): OCCn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AALMJYRTAANXKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 368.65, ALogP 4.56, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): FCCn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WGCGFOAJSYGVAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.64, ALogP 5.54, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CCCCc1nnc(S)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: DXDDCYBPJRZRBG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.5, ALogP 3.91, HBA 6, HBD 3, PSA 97.11, QED 0.49
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2nc[nH]c2Cl)C(C(=O)OCc2ccccc2)=C(C)N1
InChIKey: MJDKJNFUTZEALH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 477.95, ALogP 4.78, HBA 6, HBD 2, PSA 93.31, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCCc2ccccc2)C(c2nc[nH]c2Cl)C(C(=O)OCCc2ccccc2)=C(C)N1
InChIKey: VBKGBQCHDLHFDD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 506, ALogP 4.87, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC1=C(C(=O)OCCCc2ccccc2)C(c2nc[nH]c2Cl)C(C(=O)OCCCc2ccccc2)=C(C)N1
InChIKey: JYSXMMNBILWKHC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 534.06, ALogP 5.65, HBA 6, HBD 2, PSA 93.31, QED 0.24
Compound (SMILES): CCc1nc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)c(Cl)[nH]1
InChIKey: HNZBGJUURNLRPI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.9057 nM (pChEMBL 9.039999961853027)
Descriptors: MW 506, ALogP 5.35, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CCc1nc(C2C(C(=O)OCCc3ccccc3)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)c(Cl)[nH]1
InChIKey: IQIIMNMQFXUPAS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.04365 nM (pChEMBL 10.359999656677246)
Descriptors: MW 534.06, ALogP 5.43, HBA 6, HBD 2, PSA 93.31, QED 0.34
Compound (SMILES): CCc1nc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)c(Cl)[nH]1
InChIKey: HMAIQFCCJLHSFP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 443.93, ALogP 3.82, HBA 6, HBD 2, PSA 93.31, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1nc(CC)[nH]c1Cl
InChIKey: SAVFMBZEVLXPHF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction
Measurement: IC50 = 0.04571 nM (pChEMBL 10.34000015258789)
Descriptors: MW 457.96, ALogP 4.21, HBA 6, HBD 2, PSA 93.31, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: DSRXGQBADCHUPV-JXMROGBWSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/v) BSA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.74, ALogP 4.05, HBA 4, HBD 1, PSA 67.51, QED 0.45
Compound (SMILES): Nc1cc(-c2ccccc2)nc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: NCHHYUFHLPRUAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.36, ALogP 5.56, HBA 3, HBD 1, PSA 51.8, QED 0.51
Compound (SMILES): Nc1cc(-c2cccc(F)c2)nc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: GBPIIHMQBCMUHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.35, ALogP 5.7, HBA 3, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): Nc1cc(-c2ccc(F)cc2)nc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: MBYSRZFEFLXHSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.35, ALogP 5.7, HBA 3, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)nc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: DPISAUNILCIAKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.8, ALogP 6.22, HBA 3, HBD 1, PSA 51.8, QED 0.44
Compound (SMILES): Nc1cc(-c2ccccc2Br)nc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: QHCJIADFFRMYQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.25, ALogP 6.33, HBA 3, HBD 1, PSA 51.8, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(N)c3c(C(F)(F)F)cc(-c4ccccc4)nc3n2)cc1
InChIKey: VVSBVXXITLYIIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.38, ALogP 5.57, HBA 4, HBD 1, PSA 61.03, QED 0.49
Compound (SMILES): Nc1cc(-c2cccs2)nc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: OVOKJMUSMTVZLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 371.39, ALogP 5.63, HBA 4, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): CC(C)Cc1cc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1
InChIKey: LKKVXMDEJPFZRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 345.37, ALogP 5.1, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)CCC2
InChIKey: TYHRWNPKDSIWRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.33, ALogP 4.39, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)CCCC2
InChIKey: YTBVBEARUPNISG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.35, ALogP 4.78, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)CCCCC2
InChIKey: WDGPMSCKIAVOFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 357.38, ALogP 5.17, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)CCCCCC2
InChIKey: FSRJERZUZMLIQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.41, ALogP 5.56, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): CC1Cc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c(N)c2C1
InChIKey: VSDNSNOFTZFWQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 343.35, ALogP 4.63, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC1CCc2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)C1
InChIKey: NBXVRBUWBMRGAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 357.38, ALogP 5.02, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): CC1CCc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c(N)c2C1
InChIKey: QTICPRZEJAZQKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.38, ALogP 5.02, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)-c1ccccc1C2
InChIKey: DBVNNQMOEJXEAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 17560 nM (pChEMBL 4.75)
Descriptors: MW 377.37, ALogP 5.47, HBA 3, HBD 1, PSA 51.8, QED 0.42
Compound (SMILES): Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)-c1ccccc1CC2
InChIKey: CVKPDRQYXZZPEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 10 min by Ellmans method
Measurement: IC50 = 23140 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.4, ALogP 5.66, HBA 3, HBD 1, PSA 51.8, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1
InChIKey: WTDXZCNEJVVFAH-BOPFTXTBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 377.43, ALogP 3.87, HBA 6, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)S1
InChIKey: JTRQGOJQBJHGRJ-YBEGLDIGSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.39, ALogP 4, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)S1
InChIKey: XHUBJWQZKSGQPZ-YBEGLDIGSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 17320 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.4, ALogP 3.77, HBA 7, HBD 1, PSA 107.13, QED 0.41
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1
InChIKey: GNWPSEVUYKECFP-BOPFTXTBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.43, ALogP 4.17, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1c(/N=C/c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIKey: KJSZNFBWGBNEAU-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using as tyramine as substrate by Ampliflu red reagent based fluorometric method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 336.35, ALogP 3.14, HBA 6, HBD 0, PSA 82.43, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)s1
InChIKey: PIQISABDIQDKBY-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.45, ALogP 4.94, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1sccc1Cl
InChIKey: QFVGPABOTQMSSV-RMKNXTFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.87, ALogP 5.29, HBA 3, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OOXCFZRITQBDFA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 521.66, ALogP 5.78, HBA 5, HBD 0, PSA 80.75, QED 0.29
Compound (SMILES): COc1cccc(COc2ccc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NGKVBKCQZMNUGL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 537.66, ALogP 5.48, HBA 6, HBD 0, PSA 89.98, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NCc3cccc(C)c3)cc2)cc1
InChIKey: VZPVOBMOKXKBNC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.47, ALogP 4.68, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3cccc(Cl)c3)Cc3cccc(Cl)c3)cc2)cc1
InChIKey: RAPYUAAVRDXMGX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 512.46, ALogP 7.28, HBA 4, HBD 0, PSA 46.61, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3cccc([N+](=O)[O-])c3)Cc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIKey: YQPYMMVBFICTPV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 533.56, ALogP 5.79, HBA 8, HBD 0, PSA 132.89, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JZIZDAOEJVBRSO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 575.63, ALogP 6.49, HBA 5, HBD 0, PSA 80.75, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(Cl)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FZZKANOEFLHMRV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 542.08, ALogP 6.12, HBA 5, HBD 0, PSA 80.75, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UKYXXJBXDVYMTH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 542.08, ALogP 6.12, HBA 5, HBD 0, PSA 80.75, QED 0.27
Compound (SMILES): NCCCCCCNCC(N)=O
InChIKey: IHPHLKZCRSMOLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to MAOB (unknown origin) using 7-(3-amino-propoxy)-coumarin as substrate after 3 hr by spectrofluorometric analysis
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 173.26, ALogP -0.42, HBA 3, HBD 3, PSA 81.14, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCNCC(N)=O
InChIKey: MAGMOHJZNSJNJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to MAOB (unknown origin) using 7-(3-amino-propoxy)-coumarin as substrate after 3 hr by spectrofluorometric analysis
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 273.38, ALogP 1.15, HBA 4, HBD 3, PSA 93.45, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1[nH]cnc1Cl
InChIKey: VPFCSIYUAVQQPU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 415.88, ALogP 3.6, HBA 6, HBD 2, PSA 93.31, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1[nH]cnc1Cl
InChIKey: HGXXGGLWEKZYOD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 429.9, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.65
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1[nH]cnc1Cl
InChIKey: ADDWQTYLBZVYDW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.86, ALogP 3.2, HBA 6, HBD 2, PSA 93.31, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2[nH]cnc2Cl)C(C(=O)OC(C)C)=C(C)N1
InChIKey: LYTSRJJCEBWKNB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.86, ALogP 3.2, HBA 6, HBD 2, PSA 93.31, QED 0.76
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2[nH]cnc2Cl)C(C(=O)OCC(C)C)=C(C)N1
InChIKey: MZJYDISUBHDZRC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.91, ALogP 3.7, HBA 6, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)(C)C)C(c2[nH]cnc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: NEQQBPZVPQRJGG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.91, ALogP 3.98, HBA 6, HBD 2, PSA 93.31, QED 0.73
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2[nH]cnc2Cl)C(C(=O)OC2CCCC2)=C(C)N1
InChIKey: ICSWZCYZUKRSAP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.94, ALogP 4.27, HBA 6, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2[nH]cnc2Cl)C(C(=O)OC2CCCCC2)=C(C)N1
InChIKey: ZSDLUYOEQOTVHL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.99, ALogP 5.05, HBA 6, HBD 2, PSA 93.31, QED 0.6
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2[nH]cnc2Cl)C(C(=O)OCC2CCCCC2)=C(C)N1
InChIKey: OEMAUWVRQUOMRW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.04, ALogP 5.54, HBA 6, HBD 2, PSA 93.31, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]cnc1Cl
InChIKey: QESBISLYUXFMPY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.78, ALogP 2.03, HBA 6, HBD 2, PSA 93.31, QED 0.82
Compound (SMILES): Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
InChIKey: LACQPOBCQQPVIT-SEYKEWMNSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=P(O)(O)C(NCc1ccccn1)P(=O)(O)O
InChIKey: HDXOAQWBNPGAFA-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Oryza sativa
UniProt: Q01HZ7
Assay: Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 282.13, ALogP -0.19, HBA 4, HBD 5, PSA 139.98, QED 0.47
Compound (SMILES): O=C(O)c1cccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: YXHVQDSUEOEDIU-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Oryza sativa
UniProt: Q01HZ7
Assay: Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase by transferase assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.11, ALogP -0.17, HBA 5, HBD 6, PSA 177.28, QED 0.4
Compound (SMILES): NC(P(=O)(O)O)P(=O)(O)O
InChIKey: FRCICXIVPRNPLM-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P54904
Assay: Inhibition of Arabidopsis thaliana P5C reductase catalytic activity
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 191.02, ALogP -1.42, HBA 3, HBD 5, PSA 141.08, QED 0.34
Compound (SMILES): Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl
InChIKey: RREAPSPUYYEKRP-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.84, ALogP 2.15, HBA 8, HBD 1, PSA 110.85, QED 0.62
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)/C(=N\O)C(C)=O)c1Cl
InChIKey: ZWSIDOGGGXAWLO-VBKFSLOCSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.8, ALogP 2.13, HBA 7, HBD 1, PSA 110.1, QED 0.26
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(C(=O)/C(=N\O)C(C)=O)c1C
InChIKey: VGBNJTGJLBZCRJ-KAMYIIQDSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.33, ALogP 1.01, HBA 7, HBD 1, PSA 110.1, QED 0.29
Compound (SMILES): CSc1ccc(C(=O)/C(=N\O)C(C)=O)c(C)c1Cl
InChIKey: KTIRZMPTCHXHEI-KAMYIIQDSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.75, ALogP 2.97, HBA 5, HBD 1, PSA 66.73, QED 0.23
Compound (SMILES): CC(=O)/C(=N/O)C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl
InChIKey: ZSHLTUKTPFXWFJ-SSZFMOIBSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.79, ALogP 1.47, HBA 8, HBD 1, PSA 122.46, QED 0.27
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)ncn2O)c1Cl
InChIKey: ZZGALUOTCAIANV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.83, ALogP 2.51, HBA 7, HBD 1, PSA 98.49, QED 0.62
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(C)n2O)c1Cl
InChIKey: XFCAUTXVEDWYSG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.86, ALogP 2.81, HBA 7, HBD 1, PSA 98.49, QED 0.61
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(CC)n2O)c1Cl
InChIKey: GLQQTLBLHKITKS-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 400.88, ALogP 3.07, HBA 7, HBD 1, PSA 98.49, QED 0.57
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(C(C)C)n2O)c1Cl
InChIKey: DLEGFAAXKJKAHQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.91, ALogP 3.63, HBA 7, HBD 1, PSA 98.49, QED 0.55
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3cccs3)n2O)c1Cl
InChIKey: UDTITBJIFNFVSP-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.96, ALogP 4.23, HBA 8, HBD 1, PSA 98.49, QED 0.42
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3cccn3C)n2O)c1Cl
InChIKey: XXJGRUKZHWSFJV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.93, ALogP 3.51, HBA 8, HBD 1, PSA 103.42, QED 0.44
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3ccccc3)n2O)c1Cl
InChIKey: XKXSGXWHGFFNEH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.93, ALogP 4.17, HBA 7, HBD 1, PSA 98.49, QED 0.43
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3ccc(Cl)cc3Cl)n2O)c1Cl
InChIKey: MLVYFPIJOJSTIZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.82, ALogP 5.48, HBA 7, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)[n+]([O-])c(C)n2O)c1Cl
InChIKey: GGWVCNFBTHDSCO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.86, ALogP 2.05, HBA 7, HBD 1, PSA 112.54, QED 0.34
Compound (SMILES): CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC
InChIKey: WVQBLGZPHOPPFO-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.8, ALogP 3.16, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)nc(C)n2O)c1C
InChIKey: NINXKJKOATWEGR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 338.39, ALogP 1.69, HBA 7, HBD 1, PSA 98.49, QED 0.67
Compound (SMILES): CSc1ccc(C(=O)c2c(C)nc(C)n2O)c(C)c1Cl
InChIKey: MJAKASLCLLMWAI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.81, ALogP 3.65, HBA 5, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)cc1Cl
InChIKey: DCDHYJOTXOZCJU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.78, ALogP 2.03, HBA 6, HBD 1, PSA 89.26, QED 0.69
Compound (SMILES): Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)c2ncccc12
InChIKey: NRIZWWCLSCCNDD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.38, ALogP 1.92, HBA 7, HBD 1, PSA 102.15, QED 0.57
Compound (SMILES): Cc1cc(C)c(C(=O)c2c(C)nc(C)n2O)c(C)c1
InChIKey: HLFNTUJUCFSEMW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.32, ALogP 2.89, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: ASWCHXLMADGNSY-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.72, ALogP 3.9, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIKey: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 206.29, ALogP 2.9, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
InChIKey: QEGVVEOAVNHRAA-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 326.76, ALogP 3, HBA 6, HBD 1, PSA 81.54, QED 0.85
Compound (SMILES): CC(N=C=S)c1ccccc1
InChIKey: QQCJPTVZIZVKEZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome methyl ester as substrate incubated for 5 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 163.24, ALogP 2.85, HBA 2, HBD 0, PSA 12.36, QED 0.48
Compound (SMILES): N#CSCc1ccccc1
InChIKey: ABNDFSOIUFLJAH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.22, ALogP 2.4, HBA 2, HBD 0, PSA 23.79, QED 0.6
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
InChIKey: OWRSHPAYDYCHSJ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.69, ALogP 0.75, HBA 4, HBD 1, PSA 83.66, QED 0.64
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
InChIKey: QMYMZNITWMFRPZ-NBVRZTHBSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 394.43, ALogP 3.53, HBA 7, HBD 1, PSA 82.81, QED 0.37
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2cc(C)ccc2O)nn1C
InChIKey: FWWHPNKTQIFBEK-XMHGGMMESA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 408.45, ALogP 3.84, HBA 7, HBD 1, PSA 82.81, QED 0.36
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2cc(Cl)ccc2O)nn1C
InChIKey: ULIZPLMSXLIHIW-QGOAFFKASA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 428.87, ALogP 4.19, HBA 7, HBD 1, PSA 82.81, QED 0.35
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
InChIKey: PDLAARBCVJBPAY-BSYVCWPDSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.42, ALogP 2.9, HBA 8, HBD 1, PSA 95.17, QED 0.38
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2OC)nn1C
InChIKey: AYIASXWBSYKUAJ-XDJHFCHBSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.45, ALogP 3.84, HBA 7, HBD 0, PSA 71.81, QED 0.32
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2cc(C)ccc2OC)nn1C
InChIKey: IYJJUTJGZBKLDT-HMMYKYKNSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.48, ALogP 4.14, HBA 7, HBD 0, PSA 71.81, QED 0.31
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2OCc2ccccc2)nn1C
InChIKey: NMHHWJKVPIBWRN-LKUDQCMESA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.55, ALogP 5.41, HBA 7, HBD 0, PSA 71.81, QED 0.17
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2OC(=O)c2ccc(F)cc2)nn1C
InChIKey: BQBCQLNHNZUJJG-HKOYGPOVSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 516.53, ALogP 5.18, HBA 8, HBD 0, PSA 88.88, QED 0.13
Compound (SMILES): C#CCOP(=O)(O)OP(=O)(O)O
InChIKey: CEUAGVILADDFJF-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 216.02, ALogP -0.15, HBA 4, HBD 3, PSA 113.29, QED 0.44
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)O
InChIKey: GYFWQGOZWDTPGX-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 230.05, ALogP 0.24, HBA 4, HBD 3, PSA 113.29, QED 0.35
Compound (SMILES): C#CCCCOP(=O)(O)OP(=O)(O)O
InChIKey: MAMOYRXKVYWSPW-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 244.08, ALogP 0.63, HBA 4, HBD 3, PSA 113.29, QED 0.36
Compound (SMILES): O=P(O)(O)OP(=O)(O)OCC#CCO
InChIKey: MRBQWRLYZUORCP-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 246.05, ALogP -0.79, HBA 5, HBD 4, PSA 133.52, QED 0.37
Compound (SMILES): N#CCCOP(=O)(O)OP(=O)(O)O
InChIKey: ZHZWKNUKMAEFIW-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 231.04, ALogP 0.13, HBA 5, HBD 3, PSA 137.08, QED 0.45
Compound (SMILES): O=P(O)(O)OP(=O)(O)OCc1cccnc1
InChIKey: ZGCXLEIPHNIRMO-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 269.09, ALogP 0.81, HBA 5, HBD 3, PSA 126.18, QED 0.67
Compound (SMILES): O=P(O)(O)OP(=O)(O)OCCc1cccnc1
InChIKey: SMIWJXJRPPYIHA-UHFFFAOYSA-N
Target: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67625
Assay: Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.11, ALogP 0.85, HBA 5, HBD 3, PSA 126.18, QED 0.66
Compound (SMILES): CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIKey: PFFIDZXUXFLSSR-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: D0VWV4
Assay: Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 359.42, ALogP 4.9, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): C[C@H](COc1cc(F)ccc1Cl)NC(=O)[C@]1(C)C[C@](C)(Cl)C1
InChIKey: BMANTRXNTKLEHZ-GTTSAUCSSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 348.24, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): C[C@H](COc1ccccc1F)NC(=O)[C@]1(C(F)(F)F)C[C@@](C)(Cl)C1
InChIKey: QHHDVXLBHHBKLP-KMUNFCNLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 367.77, ALogP 4.05, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)C1CCC1)c1ccc(Br)cc1
InChIKey: ZKVJJEODNIPOPE-SECBINFHSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 282.18, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)[C@H]1C[C@@](C)(Cl)C1)c1ccc(Br)cc1
InChIKey: JBCJNLFVDSGTAE-UDZFHETQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of Magnaporthe grisea scytalone dehydratase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 330.65, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.83