lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1CCC(OC(=O)/C=C/c2ccc(O)c(O)c2)CC1
InChIKey: VOAUUKZREABUKK-HMMKTVFPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): COc1c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIKey: HMHDXNVPVJOWEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 450.95, ALogP 6.38, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: USYDFLLVKNQQSI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)C(NCCN1CCCC1)=Nc1cccnc1N2
InChIKey: RSRBLEQLYKUQRA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.85, ALogP 3.56, HBA 5, HBD 2, PSA 52.55, QED 0.9
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)cc2)cc1OC
InChIKey: SUKHEUFSNFPMHX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.59, HBA 4, HBD 3, PSA 72.3, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WNZKUFMPFXHFKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.34, ALogP 6.62, HBA 5, HBD 2, PSA 101.34, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(O)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ZICRHOIDBXHVQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.34, ALogP 6.42, HBA 4, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)C(=O)O
InChIKey: DVUKUEIZDQXDFH-KPQYALRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 597.68, ALogP -1.57, HBA 7, HBD 9, PSA 273.63, QED 0.06
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)[C@@H](CCCCN)C(=O)O
InChIKey: XRVZPXUXUMDJIC-CQJMVLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 668.8, ALogP -1.12, HBA 8, HBD 9, PSA 290.86, QED 0.05
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N(C)C
InChIKey: UVCOBGJAENAZDA-KMAVCZJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 597.72, ALogP 0.06, HBA 7, HBD 6, PSA 203.68, QED 0.09
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)cc1Cl
InChIKey: YHZVBOFYHUAIBQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): Cc1c(CC(=O)NN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1
InChIKey: GZTZUEWVDCSFGB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.47, ALogP 4.2, HBA 3, HBD 2, PSA 60.05, QED 0.31
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: FWOCSTHXTYVZQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.37, ALogP 6.72, HBA 4, HBD 2, PSA 67.43, QED 0.34
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cc(OC)ccc1OC
InChIKey: OSGKGWGVZYXHLT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.52, ALogP 3.18, HBA 6, HBD 0, PSA 82.14, QED 0.33
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1CC1CCCCC1
InChIKey: AHHIMFVWOKPPRS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.49, ALogP 3.8, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Cl)c1
InChIKey: LYSUZOPMYPBNJF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 400.86, ALogP 3.4, HBA 4, HBD 2, PSA 94.55, QED 0.61
Compound (SMILES): CN1C(=O)C(=O)c2cc([S+](C)[O-])ccc21
InChIKey: MCQQTBKEKQOGQK-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 223.25, ALogP 0.58, HBA 3, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): CSc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: WROWADQWIRVOEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 424.4, ALogP 4.75, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): CN[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)O
InChIKey: VPDOHDAYWHEQCD-IMNFJDCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 583.69, ALogP -0.28, HBA 7, HBD 7, PSA 212.47, QED 0.08
Compound (SMILES): CON[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: MCYXTTYHVRDTPF-ZMVGRULKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.66, ALogP -0.69, HBA 8, HBD 8, PSA 230.49, QED 0.05
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ccccc3)n2)CC1
InChIKey: GBTOCKWVZPRJGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 454.4, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCP(=O)([O-])[O-])cc12.[Na+].[Na+]
InChIKey: PUCPDHAOXDFCNL-UHFFFAOYSA-L
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 481.28, ALogP 3.43, HBA 4, HBD 3, PSA 114.78, QED 0.32
Compound (SMILES): Cc1cc(SCCCC(=O)O)cc2c(CC(N)=O)c(C)n(Cc3ccccc3)c12
InChIKey: SDJBYTCJHFHLBV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.54, ALogP 4.29, HBA 4, HBD 2, PSA 85.32, QED 0.41
Compound (SMILES): Cc1cc(OCCCC(=O)O)cc2c(CC(N)=O)c(C)n(Cc3ccccc3)c12
InChIKey: BLJFWXYCLMJZAO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.47, ALogP 3.58, HBA 4, HBD 2, PSA 94.55, QED 0.54
Compound (SMILES): Cc1c(CC(=O)NN)c2cc(Br)ccc2n1Cc1ccccc1
InChIKey: MZUYSXSMZDAZKG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.27, ALogP 3.29, HBA 3, HBD 2, PSA 60.05, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1-c1ccccc1
InChIKey: JOJPBKJFEZKOTF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.49, ALogP 4.21, HBA 4, HBD 2, PSA 69.28, QED 0.29
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccccn1
InChIKey: GOZCVMGQIXTRIT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 360.45, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNC(=O)CCCc2ccc(N)cc2)cc1OC
InChIKey: JMLCULCFJFESLS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 457.57, ALogP 5.12, HBA 4, HBD 3, PSA 89.37, QED 0.29
Compound (SMILES): Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1
InChIKey: LLWQSSDENSRJRH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 279.34, ALogP 2.47, HBA 3, HBD 2, PSA 60.05, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CSSVMHPMCABDCZ-XDHOZWIPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.57, ALogP 5.39, HBA 4, HBD 3, PSA 101.29, QED 0.25
Compound (SMILES): CO[C@H]1C[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC(=O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C3C=CC(/C=C/1C)n1c(=O)n(-c4ccccc4)c(=O)n13)[C@H](C)C[C@@H]2OC
InChIKey: PCAKWSFRPYRIOO-ZZZSXDPUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1119.36
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(O)ccc2c1
InChIKey: RTNHVMIFNFLRNR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.34, ALogP 2.37, HBA 4, HBD 2, PSA 100.7, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(O)c1
InChIKey: JIIFSHVXGCRNJC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.28, ALogP 1.22, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): COc1ccc2cc(CN3C(=O)C(=O)c4cc(C(N)=O)ccc43)ccc2c1
InChIKey: QHDRHZHPVMYYGX-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.37, ALogP 2.68, HBA 4, HBD 1, PSA 89.7, QED 0.72
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCP(=O)([O-])[O-])cc12.[Na+].[Na+]
InChIKey: BSSPDHLEVDGSBC-UHFFFAOYSA-L
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.33, ALogP 2.23, HBA 4, HBD 3, PSA 114.78, QED 0.55
Compound (SMILES): COc1cccc2c1c(CC(=O)NN)c(C)n2Cc1ccccc1
InChIKey: KYHPVVZTDQURKQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 323.4, ALogP 2.54, HBA 4, HBD 2, PSA 69.28, QED 0.43
Compound (SMILES): CCc1c(CC(N)=O)c2cc(SCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1.[Na+].[Na+]
InChIKey: DSGHOQJGMRTQTG-UHFFFAOYSA-L
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.51, ALogP 3.94, HBA 4, HBD 3, PSA 105.55, QED 0.25
Compound (SMILES): O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(O)c(O)c1
InChIKey: ROGWEJHGBVIIGH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.23, ALogP 4.26, HBA 5, HBD 3, PSA 86.21, QED 0.36
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)NN)cccc2n1Cc1ccccc1
InChIKey: DQYCGAQHUZPORN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.42, ALogP 1.39, HBA 5, HBD 3, PSA 112.37, QED 0.33
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIKey: GNHGMLHHGVQGSW-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.28, ALogP 1.51, HBA 3, HBD 1, PSA 80.47, QED 0.87
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1
InChIKey: QOGZOHZBTXDGGJ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 294.31, ALogP 1.82, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-WVFSXIJASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: VHQPTGPWNAFGFE-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.52, ALogP 3.74, HBA 6, HBD 3, PSA 119.75, QED 0.35
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cccc(O)c1
InChIKey: XAXBWFXWCDCPOD-ZMVGRULKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 569.66, ALogP -0.54, HBA 7, HBD 7, PSA 226.46, QED 0.08
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N
InChIKey: MLFLNTUOZJKDGS-ZMVGRULKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO in mouse spinal cord
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 611.7, ALogP -1.23, HBA 7, HBD 8, PSA 264.84, QED 0.06
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccc2c(c1)OCO2
InChIKey: JFSKMFUZQHKBNN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.48, ALogP 2.89, HBA 6, HBD 0, PSA 82.14, QED 0.38
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCc1cc(OC)c(OC)c(OC)c1
InChIKey: JTUDMGXLSBMLDN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.52, ALogP 2.79, HBA 7, HBD 0, PSA 91.37, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1
InChIKey: UWYGDMITVLKWAD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.52, ALogP 4.12, HBA 5, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(Cl)n2Cc1ccccc1
InChIKey: UKMWYEPIADWDGD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.81, ALogP 2.88, HBA 4, HBD 2, PSA 69.28, QED 0.42
Compound (SMILES): CC(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: ALUYYYQSLDDYOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 420.38, ALogP 5.15, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): Cc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SOZWYQGGNLGLTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 392.33, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CCOc1cccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)c1
InChIKey: DLTMKZUVENSPKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 419.53, ALogP 3.31, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: YAZKCMWIFZXSGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 443.47, ALogP 3.93, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FVMOHEFQXYYGSP-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.5, ALogP 4.03, HBA 4, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YFTBUWATCGNTPJ-XDHOZWIPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.57, ALogP 5.39, HBA 4, HBD 3, PSA 101.29, QED 0.25
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)cc1
InChIKey: JDKUZYYBXRCCFM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.42, ALogP 3.33, HBA 4, HBD 5, PSA 135.96, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Oc1cc(OC(=O)/C=C/c2ccc(O)c(O)c2)cc(C(=O)O)c1
InChIKey: SXLGXPZQECDQIF-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 478.41, ALogP 3.44, HBA 9, HBD 5, PSA 170.82, QED 0.15
Compound (SMILES): O=C(OC(C(=O)O)C(OC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O
InChIKey: UPJSXAKGVMGIMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 422.3, ALogP 0.43, HBA 10, HBD 6, PSA 208.12, QED 0.27
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccc(F)cc2)cc1)NCP(=O)(O)O
InChIKey: PEYZSBTXPKKOQO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.37, ALogP 1.72, HBA 4, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): O=C(OC(C(=O)O)C(OC(=O)c1ccc(O)c(O)c1)C(=O)O)c1ccc(O)c(O)c1
InChIKey: LXHXLVFPIYKREW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.3, ALogP 0.43, HBA 10, HBD 6, PSA 208.12, QED 0.27
Compound (SMILES): CN1CCCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: RZKQJXWTACJPMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.85, ALogP 3.51, HBA 5, HBD 1, PSA 43.76, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
InChIKey: APROZIDTZCKCHQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.37, ALogP 2.96, HBA 6, HBD 3, PSA 95.44, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)CN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: DSJKVFVLCHZWFJ-JPJGLUIESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 459.64, ALogP 3.54, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CCCCOc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SOGWYZDGHVLHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.41, ALogP 5.21, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCC(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: HALOOJXOGWGVKR-JMQWPVDRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCOC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: VYHAWZMLDHZXJK-GUHGBLDKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.56, ALogP 3.51, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: DNINPOWJJPWIQI-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.52, ALogP 3.74, HBA 6, HBD 3, PSA 119.75, QED 0.35
Compound (SMILES): O=C(O)CCCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: XUSIYPQRLSSLNV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.4, ALogP 1.97, HBA 4, HBD 5, PSA 135.96, QED 0.28
Compound (SMILES): CCOC(=O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: WVIZSLNWTBWTFE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.43, ALogP 2.06, HBA 5, HBD 4, PSA 124.96, QED 0.32
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: HLHYYKPOHCCJGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.35, ALogP 0.29, HBA 10, HBD 6, PSA 208.12, QED 0.22
Compound (SMILES): COc1cccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: SHUNPYYUCGHYIJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.55, ALogP 5.7, HBA 3, HBD 3, PSA 57.28, QED 0.29
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: QBJTWNQVNTYDIL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 345.34, ALogP 2.86, HBA 7, HBD 3, PSA 129.35, QED 0.21
Compound (SMILES): COc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: HSTRXKWHQCMWPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 408.33, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: KFMCLPKVAOYFCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.92, ALogP 3.56, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(Cl)n2)CC1
InChIKey: JDVIYNZAJBRAHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 412.75, ALogP 4.68, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: RGEBYWBBEQTXJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DAPT from 5-HT1A receptor in human HEK293 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 427.91, ALogP 3.7, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: XKSKSZQDVSSKGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)OCc1ccccc1
InChIKey: MJTAUYCTMXXZRR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.5, ALogP 3.8, HBA 5, HBD 4, PSA 124.96, QED 0.27
Compound (SMILES): COc1c(Br)csc1C(=O)Nc1ccc(C)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: FMLKMTBLJXHVRO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.78, ALogP 5.99, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3cc(Cl)cc(Cl)c3)[nH]c3ccccc23)cc1
InChIKey: RDJAPAGERPDRCJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.41, ALogP 7, HBA 2, HBD 3, PSA 48.05, QED 0.24
Compound (SMILES): CN1C(=O)C(=O)c2cc(Cl)ccc21
InChIKey: NJOPQQPDPYWFFA-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 195.6, ALogP 1.5, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCc1cccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: FPJUFQKRNUBGMJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.58, ALogP 6.26, HBA 2, HBD 3, PSA 48.05, QED 0.27
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCOc3ccc(F)cc3)CC2)C1=O
InChIKey: YMVQALMWTZNEQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.48, ALogP 2.57, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1
InChIKey: GEGOMKZIXPRHSN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.39, ALogP 2.45, HBA 6, HBD 2, PSA 112.42, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: DSJKVFVLCHZWFJ-KRMWSRJMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 459.64, ALogP 3.54, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)CCc1ccc(O)c(O)c1)C(=O)O
InChIKey: LSABLHXNDXJOIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.41, ALogP 1.07, HBA 10, HBD 6, PSA 208.12, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)c(F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: SGDDCTUYNPWDET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.77, ALogP 7.51, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)c1
InChIKey: XAQCIJUZYCJYPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 389.5, ALogP 3.22, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: GEZIRHHAXAYPOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 393.47, ALogP 3.05, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: JOSCRGSZWYKWIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): N#Cc1cccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)c1
InChIKey: PORGIUUYMSNGFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 400.49, ALogP 2.78, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2ccncc2)n1
InChIKey: QAGNRTDLDQDYSX-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 262.23, ALogP 0.52, HBA 8, HBD 2, PSA 143.08, QED 0.6
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3ccccc23)cc1
InChIKey: AUPOFGLWTRODIP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 520.52, ALogP 7.73, HBA 2, HBD 3, PSA 48.05, QED 0.16
Compound (SMILES): CN1CNC(=O)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: VKWSFNFKZXJUPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 321.4, ALogP 1.45, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CNC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: UWCGUBKBOZGZSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.4, ALogP 1.33, HBA 4, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): CC(C)NC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQWLSHWCPUSFFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.45, ALogP 2.11, HBA 4, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: LQWQFWDSRGNXMV-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.21, ALogP 0.21, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: QUFAZQGZSQBRME-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 204.19, ALogP -0.06, HBA 3, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2cccnc2)n1
InChIKey: RKEKPSQLKNKPKS-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.23, ALogP 0.52, HBA 8, HBD 2, PSA 143.08, QED 0.6
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2ccccc2F)n1
InChIKey: ZBWCHONBRHUQLU-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 279.23, ALogP 1.27, HBA 7, HBD 2, PSA 130.19, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(O)ccc2o1
InChIKey: VTFMNLQTEHOCFN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: DQBCBVSLJCVWJK-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C(OC(C(=O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1
InChIKey: ISFQIUFDHRENTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 454.3, ALogP -0.16, HBA 12, HBD 8, PSA 248.58, QED 0.2
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: CIEOMUPSYPYEDG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.97, ALogP 6.77, HBA 4, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: YUNWONLPUONZLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.78, ALogP 7.07, HBA 4, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(C3CCCN3)n2)CC1
InChIKey: WGOPVMFYWAYOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.41, ALogP 4.45, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)Oc1ccccc1
InChIKey: KQQQDEPAGWLQFV-QHCPKHFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.47, ALogP 3.67, HBA 5, HBD 4, PSA 124.96, QED 0.29
Compound (SMILES): Cn1c(=O)cnn(CCCCNCc2cccc(-n3cccn3)n2)c1=O
InChIKey: LNEJMANYBRPGTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.4, ALogP 0.09, HBA 9, HBD 1, PSA 99.63, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIKey: RTKCIBKXVXSEEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 467.96, ALogP 3.35, HBA 7, HBD 1, PSA 89.35, QED 0.54