lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: VCMJCVGFSROFHV-WZGZYPNHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.45, ALogP 3.04, HBA 15, HBD 1, PSA 185.44, QED 0.23
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: NMPKSVSAPWRTCT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.84, ALogP 4.59, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): COc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: OSDDWOIIKLKPAK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 334.42, ALogP 3.95, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc2cnc(C#N)nc21
InChIKey: UGMADTABBZTIMU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.5, ALogP 5.34, HBA 6, HBD 0, PSA 72.96, QED 0.44
Compound (SMILES): CN(C)c1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: FGACTRZPSFWJBK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 347.47, ALogP 4.01, HBA 5, HBD 0, PSA 57.74, QED 0.72
Compound (SMILES): CC(C)c1c(C(=O)N2CCC[C@H](c3ccccc3)C2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: IOHTZUKUZYDMQM-GPUOULLFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 553.63, ALogP 4.12, HBA 7, HBD 3, PSA 125.12, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)N2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: AMPPAPYNHBKNHM-MOPGFXCFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.53, ALogP 2.73, HBA 7, HBD 3, PSA 125.12, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: YYHLNGKLSXDOSN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 3.9, HBA 5, HBD 1, PSA 83.6, QED 0.76
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccn2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: SAGUSTWFTAGTFV-UXHICEINSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.53, ALogP 2.43, HBA 8, HBD 4, PSA 146.8, QED 0.3
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(N3CCOCC3)cc2)cc2cnc(C#N)nc21
InChIKey: SCDKAKLJCQPZPF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.5, ALogP 3.78, HBA 6, HBD 0, PSA 66.97, QED 0.68
Compound (SMILES): COCc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
InChIKey: HRMPDLKLCHFEFH-PKTZIBPZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.59, ALogP 3.18, HBA 8, HBD 4, PSA 143.14, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)cc2)CC1
InChIKey: VCEFQDXDAGFOMI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 402.55, ALogP 3.69, HBA 6, HBD 0, PSA 60.98, QED 0.67
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Reductase Activity Assay: The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lysates from A549 cells. Lovastatin was used as a positive control, and SAHA as a negative control. HMGR activity under defined assay conditions, containing NADPH and HMG-CoA substrate in a final volume of 0.2 mL of 100 mM potassium phosphatate buffer (120 mM KCl, 1 mM EDTA, 5 mM DTT, pH 7.4), were initiated in the presence or absence (control) of test compounds dissolved in dimethylsulfoxide (DMSO). The rates of NADPH consumption were monitored every 20 seconds, for up to 10 minutes, by spectrophotometer at 37° C. and 340 nm.
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(C#N)nc21
InChIKey: WFNRSIKLRUTKMJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 397.5, ALogP 3.31, HBA 6, HBD 1, PSA 100.67, QED 0.71
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: NKXSDKKNJJYOFA-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 511.59, ALogP 3.93, HBA 6, HBD 3, PSA 115.89, QED 0.34
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21
InChIKey: VHCVQWXOFAHWRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 398.49, ALogP 2.56, HBA 6, HBD 2, PSA 126.69, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: LRVVTOGAGAXSRZ-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 511.59, ALogP 3.89, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)cc2cnc(C#N)nc21
InChIKey: SSEVORDVTHEORU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.5, ALogP 4.24, HBA 6, HBD 1, PSA 100.67, QED 0.59
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: OQAJLGZZINRLJK-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 529.58, ALogP 4.07, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CCN(CC)Cc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: BEENXQCDTFXZSE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.55, ALogP 4.78, HBA 5, HBD 0, PSA 57.74, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)cc2)CC1
InChIKey: HXPGIFNJRCZIFJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 416.57, ALogP 3.69, HBA 6, HBD 0, PSA 60.98, QED 0.63
Compound (SMILES): CC(C)c1c(C(=O)N2CCC[C@H](c3ccccc3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: YLAVHPQPEFUCRY-HDYLNDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 551.66, ALogP 4.67, HBA 6, HBD 3, PSA 115.89, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: YWOIUDUWNOIDCL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 375.48, ALogP 3.64, HBA 5, HBD 0, PSA 74.81, QED 0.7
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(-c3ccc4ccccc4c3)cc2)cc2cnc(C#N)nc21
InChIKey: GRQUVURBHNCPFG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 430.56, ALogP 6.76, HBA 4, HBD 0, PSA 54.5, QED 0.32
Compound (SMILES): CC(C)(C)Cn1c(Cn2ccnc2)cc2cnc(C#N)nc21
InChIKey: TWEMVYLZNFEDGK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 294.36, ALogP 2.59, HBA 6, HBD 0, PSA 72.32, QED 0.74
Compound (SMILES): CC(C)(C)Cn1c(Cn2cnc(Cl)c2Cl)cc2cnc(C#N)nc21
InChIKey: KHSCSGHOOCDLTL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.25, ALogP 3.9, HBA 6, HBD 0, PSA 72.32, QED 0.71
Compound (SMILES): CC(C)(C)Cn1c(Cn2ccnn2)cc2cnc(C#N)nc21
InChIKey: JVBMXVPZGGUXPV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.35, ALogP 1.99, HBA 7, HBD 0, PSA 85.21, QED 0.74
Compound (SMILES): CC(C)(C)Cn1c(COc2ccncc2)cc2cnc(C#N)nc21
InChIKey: MCTBEZRRBWETKQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.38, ALogP 3.32, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)OC(C)(C)C2=O)cc2cnc(C#N)nc21
InChIKey: RHNDYLRFGDUEEI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.4, ALogP 2.61, HBA 7, HBD 0, PSA 101.11, QED 0.84
Compound (SMILES): CC(C)(C)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)cc2cnc(C#N)nc21
InChIKey: WUFHENLACZPAJM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.51, ALogP 3.81, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): CN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O
InChIKey: USHMVOYUHZUPCH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 409.49, ALogP 1.87, HBA 7, HBD 1, PSA 107.15, QED 0.78
Compound (SMILES): CCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O
InChIKey: DRKAFUGFRPVJKV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.55, ALogP 2.65, HBA 7, HBD 1, PSA 107.15, QED 0.72
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIKey: GXGLUMCONRSMLM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 394.48, ALogP 1.98, HBA 7, HBD 1, PSA 103.91, QED 0.8
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)C3(CCNCC3)c3cc(F)ccc32)cc2cnc(C#N)nc21
InChIKey: RDHIHRXXXLHRIW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.53, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.66
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: AMPNJMLWBARVGL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 395.48, ALogP 4.04, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2Cl)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: IIULDAWPHJDHLS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 429.93, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CN(CCOc1ccc(-c2cccc(Cl)c2)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: XPLJBOAKCDPYPJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.93, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CN(CCOc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: RYOSBPSDNKVABZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.93, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc(OCCN(C)CC(=O)O)c(C(=O)c2cccs2)c1
InChIKey: GGGJSJLLHVQIQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.51, ALogP 4.35, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)c1
InChIKey: PNPHIZPMOJAPMH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.51, ALogP 4.35, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1
InChIKey: HAVPBEZESXVAHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.51, ALogP 4.35, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COc1cccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)c1
InChIKey: HEENYGUXANAQQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.51, ALogP 4.05, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1
InChIKey: XZTFQXSORDIFQW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.51, ALogP 4.05, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1C
InChIKey: FMVXSLYUXPRZPX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.53, ALogP 4.36, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1C
InChIKey: SNJJMYGYWOSPNT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.53, ALogP 4.66, HBA 5, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1OC
InChIKey: LSNLZPMACWFGQW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 455.53, ALogP 4.06, HBA 7, HBD 1, PSA 85.3, QED 0.44
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: ORVWECBJFICHMX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.49, ALogP 3.77, HBA 7, HBD 1, PSA 85.3, QED 0.51
Compound (SMILES): CN(CCOc1ccc(C(F)(F)F)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: JMKZOPKBVHSQGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.38, ALogP 3.39, HBA 5, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1Cc1cccs1)CC(=O)O
InChIKey: XRYCGDZEUQLYTO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.5, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1cccs1)CC(=O)O
InChIKey: XNKGZBQFNQDZKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.47, ALogP 4.48, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1ccccc1)CC(=O)O
InChIKey: TYMSGQCTZURCPT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.45, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1Cc1ccccc1)CC(=O)O
InChIKey: WDUYZBHEBAZLNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.47, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1)CC(=O)O
InChIKey: PPBBWOJZDYSTEN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.44, ALogP 4.42, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C(=O)C1CCCCC1)CC(=O)O
InChIKey: IMUMVNKMMHZVJG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.5, ALogP 4.51, HBA 4, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1CC1CCCCC1)CC(=O)O
InChIKey: IRAMELNUYKKEFZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.52, ALogP 4.87, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C1CCCCC1)CC(=O)O
InChIKey: MGBADWBOWDCNPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.49, ALogP 4.8, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: AUEKWYKMSPBYGO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.89, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1cccc(Cl)c1)CC(=O)O
InChIKey: AAEYFXNGALFNCS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 395.89, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccc(Cl)cc1)CC(=O)O
InChIKey: SDIMKXHMSNBQDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.89, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1F)CC(=O)O
InChIKey: YRDVMUONDJEIRM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.43, ALogP 4.55, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2)ccc1OCCN(C)CC(=O)O
InChIKey: KUGHBKQYRGPTFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 375.47, ALogP 4.72, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of recombinant human CYP3A4 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.53, ALogP 4.24, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1ccccc1-c1cc(-c2ccccc2)ccc1OCCN(C)CC(=O)O
InChIKey: IVAVUQGNAHXVRF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.47, ALogP 4.42, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccsc1)CC(=O)O
InChIKey: WMCOGESGAIXVRP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.47, ALogP 4.48, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1nccs1)CC(=O)O
InChIKey: JNULKGVUYDWVMQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.46, ALogP 3.87, HBA 5, HBD 1, PSA 62.66, QED 0.65
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1cccc2ccccc12)CC(=O)O
InChIKey: JRERJBSYQWBMBQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 5.57, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(-c3cccs3)c2)cc1C
InChIKey: YITORKLHYYYKMH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.52, ALogP 4.79, HBA 5, HBD 1, PSA 59, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(-c3ccccc3Cl)c2)cc1C
InChIKey: OXWYTRRKVWEIFT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.94, ALogP 5.39, HBA 4, HBD 1, PSA 59, QED 0.48
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1-c1cccs1)CC(=O)O
InChIKey: WPFANTQSQQKQPP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.48, ALogP 4.21, HBA 6, HBD 1, PSA 68.23, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: HCVOJRIZDPTUGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.9, ALogP 4.8, HBA 5, HBD 1, PSA 68.23, QED 0.54
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1cccs1)CC(=O)O
InChIKey: MYGATJNXEVNVDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.51, ALogP 4.25, HBA 6, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: AGISHHMJNYUOPX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.92, ALogP 4.84, HBA 5, HBD 1, PSA 68.23, QED 0.53
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)CCO3)cc1-c1cccs1)CC(=O)O
InChIKey: NVKUTOGLKPEMHJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.51, ALogP 4.41, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)CCO3)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: YJCIAODGCVLELU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [14C]glycine reuptake at human GlyT1 expressed in BE(2)-C cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.92, ALogP 5, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIKey: XBLXKMYSXADTTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.44, ALogP 2.78, HBA 4, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCCC(CCC)n1cc2c3c(nc(C)cc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIKey: WYDSZCZHTNUYDC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.5, ALogP 8.22, HBA 3, HBD 0, PSA 21.06, QED 0.33
Compound (SMILES): CCCC(CCC)n1cc2c3c(nc(C)cc31)N(c1ccc(C#N)cc1C)CC2
InChIKey: GJWVORRPKROESJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.54, ALogP 6.36, HBA 4, HBD 0, PSA 44.85, QED 0.49
Compound (SMILES): CCCC(CCC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)cc1C)CC2
InChIKey: AIVXYLURMNSEIQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.56, ALogP 6.5, HBA 4, HBD 0, PSA 30.29, QED 0.46
Compound (SMILES): CCCC(CCC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)c(F)c1)CC2
InChIKey: ISRRVJLUIKXJQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.52, ALogP 6.33, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)cc31)N(c1ccc(C#N)cc1C)CC2
InChIKey: BUUKVCOVWOWDOV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 358.49, ALogP 5.58, HBA 4, HBD 0, PSA 44.85, QED 0.61
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)cc1C)CC2
InChIKey: FLRXQZULCQIJEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.51, ALogP 5.72, HBA 4, HBD 0, PSA 30.29, QED 0.58
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)c(F)c1)CC2
InChIKey: YNVMSKGSCGWZAT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.47, ALogP 5.55, HBA 4, HBD 0, PSA 30.29, QED 0.59
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC(F)(F)F)cc1C)CC2
InChIKey: FSRSPCLMXBHMAB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.48, ALogP 6.61, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): CC(C)c1c(C(=O)N2CCC[C@H](N3CCC4C=CC=CC4C3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: IRSSEHNSALFGHU-STLWZRBQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 608.76, ALogP 4.32, HBA 7, HBD 3, PSA 119.13, QED 0.35
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)cc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIKey: VDSMSJWLEJGXKA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.45, ALogP 7.44, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: ZMBWZDLDJNBWBB-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Gal4-luciferase reporter assay: Briefly, the AR LBD is expressed as a fusion with the Gal4 transcription factor, which binds to the Gal4 reporter DNA. Upon activation with agonist hormone (DHT), the Gal-AR LBD binds to the Gal4 reporter gene, which in turn drives the transcription (and subsequently translation) of the reporter luciferase. The effect of antiandrogens (competitive antagonists) on this process is measured by quantifying the amount of luciferase activity after 24 hours in the presence of varying concentrations of antiandrogens. From these values, an IC50 for each antagonist is calculated. Experimentally, Hela cells were maintained in Dulbecco's modified Eagle's medium H-21 4.5 g/L glucose, containing 10% steroid depleted fetal bovine serum, 50 units/mL penicillin. For transfection, (1×105) cells per well were plated and incubated overnight. A mixture of typically 200 ng of Gal4 responsive luciferase reporter plasmid, 10 ng of β-actin-β-galactosidase internal control, 10 ng of GAL-AR LBD or empty vector control, and 10-100 ng of β-catenin or empty vector control were mixed with 0.5 μL of transfection reagent from BioRad and incubated for 20 min and then plated in 24 well plate triplicates. Cells were induced with 1 nM DHT and 0.1 nM-30 uM test compounds after 3 hr and then incubated over night. Cells were collected, and pellets were lysed in 100 μL of 100 mM Tris-HCl (pH 7.5) containing 0.1% Triton X-100. Luciferase and β-galactosidase activities were measured using the Luciferase Assay System (Promega) and Galacto-Light Plus-galactosidase reporter gene assay system (Applied Biosystems), according to the manufacturer's instructions.
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.37, ALogP 2.92, HBA 6, HBD 2, PSA 126.61, QED 0.3
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)cc1)CC2
InChIKey: DPMLQDVLZKVMSV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.48, ALogP 5.41, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): CCC(COC)n1cc2c3c(nc(C)cc31)N(c1ccc(C#N)cc1C)CC2
InChIKey: JZLZUFMJLPPVRF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.49, ALogP 4.82, HBA 5, HBD 0, PSA 54.08, QED 0.64
Compound (SMILES): CCC(COC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)cc1C)CC2
InChIKey: AYUHBCWRUFPOHT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.5, ALogP 4.95, HBA 5, HBD 0, PSA 39.52, QED 0.61
Compound (SMILES): N#Cc1ccc(OC2CCCCC2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in Sf9 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): N#Cc1ccc(O[C@@H]2CCCC[C@H]2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-SMDDNHRTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: SMIZFGZXFDGISG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.25, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: SZGYLGXRXFXPNA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.41, ALogP 3.97, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): C#Cc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: RZHXNTSVQNITRT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 325.38, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): CSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: UZUBZLWMXKGJJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.45, ALogP 4.13, HBA 6, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): COc1ccc(C(C)CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: XFTNEUARLLIGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.41, ALogP 4.17, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: YLGVHOFWOIUHJN-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2ncnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: NOXJZYWOJIBPOP-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C3CC3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LAJLTISZRIAEIN-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): CC(=O)NCCSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: FBEATWYWJRBSSB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.53, ALogP 3.63, HBA 7, HBD 2, PSA 84.21, QED 0.34
Compound (SMILES): N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: KGZGAYPHWQMSJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.39, ALogP 3.47, HBA 6, HBD 1, PSA 78.9, QED 0.6
Compound (SMILES): Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: PTYXGDWUOXGYMO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.18, ALogP 2.81, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2cccnc2)cc1
InChIKey: TYNWYOMSZOLTRN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.49, ALogP 4.79, HBA 4, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): CCc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: FKICFRRAAYFTDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.21, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2ccccc2)cc1
InChIKey: UDJRVNBUDHBZTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.51, ALogP 5.39, HBA 3, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): CC(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: MMWMWUIAVIIWKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.23, ALogP 3.62, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C(NCC(Cc1ccccc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: JNOVEKDKIDETGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.48, ALogP 6.4, HBA 2, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): O=C(NCC(Cc1ccccc1)c1ccc(F)cc1)Nc1cccc2cnccc12
InChIKey: KGKYSZLDVDJKPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.47, ALogP 5.52, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(C3CC3)nc12
InChIKey: TWEBALJIBJFYCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 344.22, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: XHFFQESSSWNADX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.2, ALogP 2.55, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(-c3ccccc3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: VCTJXCYUKWWVIH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.65
Compound (SMILES): C[C@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-WCBMZHEXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): N#Cc1ccc(O[C@H]2CCCC[C@@H]2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-RISCZKNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-PSASIEDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: HVYQKGJYHWIJGZ-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.46, ALogP 3.38, HBA 5, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): O=C(NCC(Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1)Nc1cccc2cnccc12
InChIKey: BKSIRQSVWMUQPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.47, ALogP 6.54, HBA 2, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): CCc1nc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: UBPWFWBINBFSQP-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.49, ALogP 3.63, HBA 5, HBD 2, PSA 58.04, QED 0.61