lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: DCJJVODWUIJFPH-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 465.62, ALogP 4.29, HBA 4, HBD 1, PSA 65.64, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: ACFMXHBRDFRELI-YSSFQJQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor by displacing radioligand [3H]DAMGO
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 513.55, ALogP -1.19, HBA 7, HBD 7, PSA 199.95, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccsc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IFVFNTSUQVFIPC-ORNBHVQKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1921.27
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XGTHDVUIUKKLMY-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1917.26
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3ccccc3nc-2c1O)C(=O)C(F)(F)F
InChIKey: WCZJFJWJKABMHI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 469.46, ALogP 4.79, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): Cc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: DZTJUPACBLYKGU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical membranes.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.18, ALogP 4.93, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LWJYJKSLQABRDO-MFSQMSBFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 2077.35
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: GHZDTANYDBSHNU-IOZNDOSASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1849.18
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HGDUWJVGIGLVOH-ZEQRLZLVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 584.67, ALogP 3.03, HBA 7, HBD 6, PSA 175.99, QED 0.21
Compound (SMILES): O=C(O)c1cccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c1
InChIKey: BJYFSEDRFSPKFY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2 of human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.6, ALogP 6.17, HBA 2, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UMCMCIAWGQRQBJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.53, ALogP 5.15, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)NCc4ccccc4)ccc31)c1ccccc1CO2
InChIKey: DGPKZNLMBMAKAQ-VULFUBBASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 515.57, ALogP 5.69, HBA 5, HBD 2, PSA 93.45, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-UEXGIBASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro Inhibitory activity against Cathepsin B cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): S=C(NCCc1ccco1)Nc1ccc(Br)cn1
InChIKey: YMRKJDSMUKZTBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.22, ALogP 2.97, HBA 3, HBD 2, PSA 50.09, QED 0.85
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(Br)cn1
InChIKey: RDIVLNHYWPZVCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.27, ALogP 1.46, HBA 4, HBD 2, PSA 49.42, QED 0.81
Compound (SMILES): S=C(NCCN1CCCC1)Nc1ccc(Br)cn1
InChIKey: WSAWNSKJBYHZEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 329.27, ALogP 2.23, HBA 3, HBD 2, PSA 40.19, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XYGISTKWICJNMB-PCIBKGKQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Tested for the affinity for intestinal PYY from rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1954.28
Compound (SMILES): CCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: XPPRDCVATUTJON-LVYUKURTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZGKAPJYBJLXXMX-CSKFVBRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-UEXGIBASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-JQVVWYNYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: TWOOZSOQPIWDLA-UEXGIBASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.56, ALogP 1.33, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: KRRIOBULVTVQLP-UCLFCPHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: DDQBFKNOKOZBQK-IUFWLTQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1
InChIKey: MXXBYPWGYJAZAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: XESVXURLFDSJCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.28, ALogP 5.35, HBA 5, HBD 0, PSA 47.26, QED 0.45
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-]
InChIKey: NZALXXLPJVVTDD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 298.68, ALogP 1.58, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)OC
InChIKey: XECKCLFJZMMRFW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.72, ALogP 1.73, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1
InChIKey: QTZRBAHJKMPGBS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.92, ALogP 4.59, HBA 5, HBD 2, PSA 104.14, QED 0.57
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nnn(C)n2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: BFKMYBHUMHOWJH-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 709.85, ALogP 2.34, HBA 12, HBD 5, PSA 201.93, QED 0.15
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZMAYVLNGIHEQKO-HAIWGOBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 4186 nM (pChEMBL 5.380000114440918)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-GIFVDNBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: GYLFZOHLIXAVRJ-QKLQHJQFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.5, ALogP 0, HBA 7, HBD 2, PSA 134.77, QED 0.56
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: XCYKIBDRZZPFII-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first diastereomer (D1) against human glucagon receptor was determined
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.54, ALogP 6.63, HBA 3, HBD 2, PSA 53.35, QED 0.5
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccccc1O
InChIKey: JSJLLHPAMPKWIX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first diastereomer (D1) against human glucagon receptor was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.5, ALogP 5.71, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KJDWMBHDEAHCPN-OZWQXSJXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1965.3
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/c4ccccc4)CC3)cc12
InChIKey: KIZFBOUMJTUKDH-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 430.62, ALogP 5.51, HBA 2, HBD 2, PSA 34.63, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: GHXMNIYXDTYJRJ-FBLDLFPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (Escherichia coli)
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 610.8, ALogP 1.98, HBA 6, HBD 6, PSA 156.86, QED 0.16
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KRQMUBFFTJVZGO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.53, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-STGJRIPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1
InChIKey: SGUMDAUVFBPSNU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.79, ALogP 3.44, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: GALCSZPFCCZIBC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 6545 nM (pChEMBL 5.179999828338623)
Descriptors: MW 517.62, ALogP 6.18, HBA 4, HBD 1, PSA 65.36, QED 0.35
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: OIDMNXKQVHXWLV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.85, ALogP 3.41, HBA 5, HBD 2, PSA 104.14, QED 0.7
Compound (SMILES): CCNC(=O)C1=C(C)N(CC)C(C(=O)O)=C(C(=O)O)C1c1ccccc1Cl
InChIKey: LXKAQMWETQWIPQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 392.84, ALogP 2.59, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=c1ncn2nc(Sc3ccc(Cl)c(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: TXFGEKSPLVPFLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.18, ALogP 6.52, HBA 5, HBD 0, PSA 47.26, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: OEGLOMHKABJFTM-JJRVBVJISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro Inhibitory activity against Cathepsin B cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.4, ALogP 0.62, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): Cc1cccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c1
InChIKey: QIWQVAGOJGFUOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1C
InChIKey: JIJACGLQHSXJHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.34, ALogP 5.83, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: WPUCRISSEKWRQP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first diastereomer (D1) against human glucagon receptor was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.49, ALogP 5.85, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): S=C(NCCc1cccs1)Nc1ccc(Br)cn1
InChIKey: GAIBJCKASOWHGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.29, ALogP 3.43, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIKey: HRUTVAIEKKWJGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.52, ALogP 3.68, HBA 6, HBD 3, PSA 122.7, QED 0.28
Compound (SMILES): CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(=O)NO)O1
InChIKey: DVFAQEVWJBLFDS-RFZPGFLSSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Ovis aries
UniProt: P00349
Assay: Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.16, ALogP -0.88, HBA 6, HBD 4, PSA 134.55, QED 0.29
Compound (SMILES): NC(=O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: NMPLXCYYTOIGAX-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: P31072
Assay: Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 215.1, ALogP -2.7, HBA 5, HBD 5, PSA 150.31, QED 0.31
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)CN1
InChIKey: QFIJWBZFAOLCKZ-IUNZSJPTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 604.71, ALogP 3.04, HBA 4, HBD 6, PSA 147.98, QED 0.18
Compound (SMILES): COc1cc2c(cc1Cl)CCN(C/C=C/c1ccc(N(C)C)cc1)CC2c1ccccc1
InChIKey: UIOPJHSPYPVYDX-BQYQJAHWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested for the Binding affinity against Human cloned Dopamine receptor D1 by Radio ligand ([3H]SCH-23390) binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.02, ALogP 6.12, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): N[C@H]1CC(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZHWCPOLTRZEWQE-KCXYBRFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 580.69, ALogP 1.5, HBA 5, HBD 6, PSA 158.21, QED 0.2
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/C4CCCCC4)CC3)cc12
InChIKey: LREJXAOHTJMTLI-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.67, ALogP 5.51, HBA 2, HBD 2, PSA 34.63, QED 0.38
Compound (SMILES): Cc1ccc(/N=C(\S)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: VVZVJSXSPXMKIK-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 444.65, ALogP 5.82, HBA 2, HBD 2, PSA 34.63, QED 0.3
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCc1nc3ccccc3[nH]1)c1ccccc1CO2
InChIKey: WJUMLQBIJXGXOC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 416.5, ALogP 5.22, HBA 4, HBD 2, PSA 75.21, QED 0.47
Compound (SMILES): COc1ccc(NC(=S)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: FLCZAHSXGLZDRB-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 460.65, ALogP 5.3, HBA 3, HBD 2, PSA 43.53, QED 0.51
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: OUSJXNWFQIUBQB-JEYXRXBTSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1864.09
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: POQBHRDVSRDKLP-KYUCUXRXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1890.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)C(c1ccccc1)c1ccccc1
InChIKey: OERPHXBKMGETKR-KZWPSOAPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1991.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-WAOWUJCRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro Inhibitory activity against Cathepsin B cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): S=C(NCCc1c[nH]cn1)Nc1ccc(Br)cn1
InChIKey: FRQSUVUISAXHFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.22, ALogP 2.1, HBA 3, HBD 3, PSA 65.63, QED 0.75
Compound (SMILES): CN1CCCC1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: AOJDCVGKKKIUDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.29, ALogP 3.03, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1
InChIKey: GYXKZCBDZOVHQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.3, ALogP 3.85, HBA 2, HBD 3, PSA 52.74, QED 0.61
Compound (SMILES): CCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: GIRAXIKYUCVHAU-IBAPBDAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZEAPGLAZVMAAGJ-SCWIMFDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO in rhesus monkey cortex membrane
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Cl
InChIKey: YTGXZKKUSPAHTK-MQGJPIDWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.46, ALogP 3.17, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)c2)cc1
InChIKey: RQTDWDATSAVLOR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional agonist activity in Chinese hamster ovary cells expressing human Estrogen Receptor alpha
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.41, ALogP 5.8, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: JJQQOJRGUHNREK-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 231.1, ALogP -2.68, HBA 6, HBD 6, PSA 156.55, QED 0.17
Compound (SMILES): N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: UPGUSBGFHRVNMC-KCXYBRFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 580.69, ALogP 1.5, HBA 5, HBD 6, PSA 158.21, QED 0.2
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2CCCCC2)CN1
InChIKey: RZZVVLSLKHRQSR-IGBKUBFESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 571.72, ALogP 3.29, HBA 4, HBD 5, PSA 132.19, QED 0.31
Compound (SMILES): O=C1C[C@H](NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](O)C2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: KCKIPZDCIZEDCO-QSPMIYQFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 754.84, ALogP -0.74, HBA 9, HBD 10, PSA 242.21, QED 0.11
Compound (SMILES): Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: CURYWKHRKQGXRA-CIEVZJJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 598.06, ALogP 3.85, HBA 5, HBD 4, PSA 118.97, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1Br
InChIKey: UIRAIYZUMVUPHQ-FUOQNJDISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.91, ALogP 2.98, HBA 5, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: MMKINTDODOUCGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.37, ALogP 3.81, HBA 5, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YGZNABCWVGUOOF-IETSUNRESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Tested for the affinity for intestinal PYY from rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1991.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YCQSOBVMPTYRFR-MLVIUDRXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 11.89 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1917.26
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: PXXXOWPOTDGNEB-JVLSTEMRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro Inhibitory activity against Cathepsin B cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.34, ALogP -0.02, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)N[C@@H]1C(=O)N2CCO[C@H]12)c1ccccc1)OCc1ccccc1
InChIKey: BBJVIAIAOLNUIM-SQGPQFPESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro Inhibitory activity against Cathepsin B cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.42, ALogP 1.34, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3)cc2)cc1
InChIKey: FVIAPUZAEIMEEW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional agonist activity in Chinese hamster ovary cells expressing human Estrogen Receptor alpha
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: WYPTUECNEYTOCW-BPAFYMQRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1990.31
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: UUWIYANOKPHUQZ-LIDAZEJRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 731.59, ALogP 3.59, HBA 7, HBD 3, PSA 158.82, QED 0.32
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(=O)O)cc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: MODVMEKJPRXTGW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1549.59
Compound (SMILES): OC(CNCCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1)COc1cccc2[nH]ccc12
InChIKey: UHJHHXUEKLRVRI-WJUSDUBOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 617.76, ALogP 6.11, HBA 7, HBD 3, PSA 88.21, QED 0.13
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIKey: JTJBRKLISQICDU-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 677.66, ALogP 3.43, HBA 10, HBD 5, PSA 218.1, QED 0.06
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: GMDUOTKYYRZGMU-UTARDKEYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 565.67, ALogP 2.42, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)c1
InChIKey: QVBYKYCSBYNNPD-OXKNFPIISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 616.79, ALogP 4.03, HBA 10, HBD 1, PSA 109.25, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIKey: WNLBCBQNLPTEAJ-VOTSOKGWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested for the Binding affinity against Human cloned Dopamine receptor D1 by Radio ligand ([3H]SCH-23390) binding assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433, ALogP 5.82, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)CN1
InChIKey: PQFMPWGVKWEHRQ-MGONOCMRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.65, ALogP 2.84, HBA 4, HBD 5, PSA 132.19, QED 0.23
Compound (SMILES): O=C1CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PYDMJPPYNOEKHO-ULNSLHSMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 565.67, ALogP 2.56, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2c(C)ccc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: YOBNADNOMIABOE-UEOMBKFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCCCc3ccccc3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCCCc5ccccc5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: HVYCONZXZKVFSO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1347.56
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)NC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)CC3)cc12
InChIKey: TZWYKEWIAGWHQI-RNOFISPHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.68, ALogP 5.57, HBA 2, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIKey: KQWSEXYWBMLBQI-RNFRBKRXSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.17, ALogP -1.54, HBA 8, HBD 4, PSA 168.69, QED 0.19
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(NC(=O)c2ccn3c2CSC3c2cccnc2)cc1)c1cccnc1
InChIKey: VAAQHABPAWDFMS-OZMGXUMRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 569.69, ALogP 5.83, HBA 9, HBD 1, PSA 107.7, QED 0.1
Compound (SMILES): CN(C)c1ccc(CCN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIKey: HNNOJBGMULILCR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1 binding measured by competition against [3H]-SCH- 23390 to rat striatal membrane
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.98, ALogP 5.34, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): OC(CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2[nH]ccc12
InChIKey: WAUYXPFUCWJECI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 484.52, ALogP 5.73, HBA 4, HBD 3, PSA 66.51, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-WAOWUJCRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C1COc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: NMTXQGIIEZHTFS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.48, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: ZCSYDBRBZWDFCJ-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 444.58, ALogP 5.13, HBA 3, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C3=CCN(C)CC3)cc12
InChIKey: RQTZMTMTBWAQAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.42, ALogP 2.99, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): COc1cc(C(=O)O)ccc1C=C1CCN(C(=O)C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: PPTBYXIZFATLSU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.62, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: ALAHLCCSSRTDAZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 2.69, HBA 4, HBD 3, PSA 72.38, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: OBQCPJBOPGUQMP-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1917.26