lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1
InChIKey: LCGSYJVWLGYWTD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2c(-c3ccc4c(O)cccc4c3)noc2c1
InChIKey: KYHABTWEVBKERR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2oc(-c3cccc(O)c3O)nc2c1
InChIKey: XVMUZRUUMXAORF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): Oc1cc(/C=C\F)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GORQLKWDZKXABD-ARJAWSKDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 289.24, ALogP 3.99, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)c(F)c1
InChIKey: OSDJMOWFTIFDAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C/C=C\c1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: WNVKLBDWFKKZGT-IHWYPQMZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 285.27, ALogP 4.08, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: UWLQDINNZOCWIX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Fc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: ZGGMVNUWXKNFNW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.51, ALogP 5.31, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cn1c(/C(O)=C/C(=O)C(=O)O)cc2cc3c(cc21)OCO3
InChIKey: INWHRXUXJPMAGH-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.24, ALogP 1.46, HBA 6, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): CCn1c(/C(O)=C/C(=O)C(=O)O)cc2ccccc21
InChIKey: XYQUODHBLYDZCJ-WQLSENKSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.26, ALogP 2.21, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1(C)C
InChIKey: JRSJNRHWKUKHRM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 275.44, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1NCC1CC1
InChIKey: KKWFCINPWIRORD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O
InChIKey: BJVMSZRSXULFSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.33, ALogP 4.08, HBA 5, HBD 2, PSA 75.72, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)cc1
InChIKey: DPAMLAKLEWYMGF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: VHUQNFQIHPMAAE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 269.3, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): C=CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: ZADFRSASESDRFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.49, ALogP 3.4, HBA 4, HBD 0, PSA 39.41, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CC3)cc1)C2
InChIKey: APLNAOFQRVXISP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.52, ALogP 3.62, HBA 4, HBD 0, PSA 39.41, QED 0.65
Compound (SMILES): COCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: NVUGDYFHDGXOKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.51, ALogP 2.86, HBA 5, HBD 0, PSA 48.64, QED 0.62
Compound (SMILES): Oc1ccc2oc(-c3ccc(O)c(Cl)c3)nc2c1
InChIKey: XCJCSWQYKSCDIH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)c(Cl)c1
InChIKey: RDNJWPGDJWLTPJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): C#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: UASSHNIRIMIZTA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 251.24, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): Nc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: PTIQIHWOJDNCHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 4.75, HBA 3, HBD 1, PSA 32.5, QED 0.66
Compound (SMILES): C/C=C\c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: GBNLUWROABYNBX-IHWYPQMZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 267.28, ALogP 3.94, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccnc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: IKLSTZJKPLQBND-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 612.76, ALogP 4.45, HBA 9, HBD 4, PSA 150.48, QED 0.15
Compound (SMILES): N#Cc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: NOWZYYMLAYACEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-DLYUKWCDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): Oc1ccc2nc(-c3cccc(O)c3O)oc2c1
InChIKey: MRXLNZKXLFWEGB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: QSWPVNMCVFYCHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RVKNUINNULNHGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2638 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.23, ALogP 2.72, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CC(C)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: XMPVRZGJAQOXGV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.3, ALogP 4.03, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CC1(O)CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: OFQUUTKEKIIUJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.6, ALogP 3.85, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: CJGZBYJSVUWHMQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.67, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.34
Compound (SMILES): C=CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: XQORYXRHJJULMI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.28, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: CVPIODMUJGOHDH-LURJTMIESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.37, ALogP 0.5, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): CSCC[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RYZHAZRYCADWGS-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.49, ALogP 1.24, HBA 5, HBD 4, PSA 121.85, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: XLMNAJDPYXDADN-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.46, ALogP 1.73, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: WOPMHDJYORWLHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.26, ALogP 2.69, HBA 6, HBD 2, PSA 92.79, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4cccs4)c3o2)cc1
InChIKey: NWLIKAKSXLGUIS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 309.35, ALogP 4.63, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Clc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1Cl
InChIKey: HKSYSGSKAZHNSO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 437.41, ALogP 6.48, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)c[nH]c12
InChIKey: KDYJYGTZHCVDAG-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 528.66, ALogP 2.82, HBA 7, HBD 5, PSA 154.38, QED 0.16
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: YNZDGOSUPLZXLU-JZGSEIKYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 545.68, ALogP 4.47, HBA 6, HBD 2, PSA 97.98, QED 0.43
Compound (SMILES): Oc1ccc2cc(-c3nc4cc(O)ccc4o3)ccc2c1
InChIKey: PRBSKPRGLMJEEA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2cc(-c3nc4ccc(O)cc4o3)ccc2c1
InChIKey: PZIKVWJRAOMJDU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHZUEPXBTVAPLN-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 617.8, ALogP 5.11, HBA 9, HBD 4, PSA 137.59, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Oc2cccc3c(C[C@@H](C)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4)c[nH]c23)cc1
InChIKey: WKBLQNSAOBQMPB-PIKZIKFNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 683.83, ALogP 5.23, HBA 10, HBD 4, PSA 163.89, QED 0.09
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccc(C(=O)O)cc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: BSGXQRKXXHVKLG-BCHFMIIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 655.78, ALogP 4.75, HBA 9, HBD 5, PSA 174.89, QED 0.11
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(I)cc1N
InChIKey: FXPKVPDERQMXMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter expressed in LCK PK1 cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 368.22, ALogP 3.73, HBA 3, HBD 1, PSA 38.49, QED 0.66
Compound (SMILES): COc1cc2cc(C(=O)C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: UOILNRQOHGAVRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.54, ALogP 5.08, HBA 4, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): COc1cc2cc(C3CC[N+](C)(Cc4ccccc4)CC3O)sc2cc1OC
InChIKey: GCIVIYYHFXJQEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 398.55, ALogP 4.41, HBA 4, HBD 1, PSA 38.69, QED 0.65
Compound (SMILES): CCn1c(C(=O)CC(=O)C(=O)OC)cc2cc3c(cc21)OCO3
InChIKey: TVRSUONJPPSNCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 317.3, ALogP 1.7, HBA 7, HBD 0, PSA 83.83, QED 0.36
Compound (SMILES): Oc1ccc2c(-c3noc4cc(O)ccc34)cccc2c1
InChIKey: WGTLZNFFTOQXMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1
InChIKey: UYBIVRLEZVLKDU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc3cc(O)c(Cl)cc3o2)cc1F
InChIKey: RVDLICHTJSTYLR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 279.65, ALogP 3.7, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12
InChIKey: PJYUGMQDFKZFAB-DUGVZXTISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 6153 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.64, ALogP 4.4, HBA 5, HBD 2, PSA 94.74, QED 0.45
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC4C5CC6CC(C5)CC4C6)CCCN3C2=O)cc1
InChIKey: JFEMEKUOHMARQZ-SRDVELTKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 623.8, ALogP 5.49, HBA 6, HBD 2, PSA 97.98, QED 0.32
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: JOKSRMFADWQTKR-OZBPEYIMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 637.83, ALogP 5.74, HBA 6, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-SYQUUIDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-VKONIRKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-OMRVPHBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-QNRWOPMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: FDAYUVPANAYKHA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 270.22, ALogP 2.92, HBA 5, HBD 2, PSA 90.28, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: DEFIOUDVRMACDV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 270.22, ALogP 2.92, HBA 5, HBD 2, PSA 90.28, QED 0.71
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3cc(F)c(O)cc3F)oc12
InChIKey: CFWJVNLRGBKCLE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): COc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: RMIUMOINQIRNDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.55, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIKey: IJZDWIRTPRBFOP-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 97.99, QED 0.41
Compound (SMILES): Cn1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc21
InChIKey: REOBSWPGEKPZIT-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.23, ALogP 1.73, HBA 4, HBD 2, PSA 79.53, QED 0.49
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: QDQIUSLGZRFQED-IGPNJXOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])o1
InChIKey: ADYPJKNMIDVKIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.18, ALogP 1.84, HBA 5, HBD 1, PSA 98.27, QED 0.64
Compound (SMILES): CN1C(=O)Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc21
InChIKey: FWOCRPGNZYJWBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 389.5, ALogP 4.19, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COc1cc2cc(C(=O)CC3CCC(O)C[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: ZFPAYSSATREUMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.64, ALogP 5.3, HBA 5, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Oc1ccc(-c2nc3cc(O)c(Br)cc3o2)cc1F
InChIKey: GQECSPMMKQGAOD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: DNOMWUYUDHLCAY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 253.26, ALogP 3.55, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: MQIMZDXIAHJKQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)[C@H](Cc1c[nH]c2ccccc12)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12
InChIKey: OZILZCKVEVTMAQ-UTORUHMUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 594.76, ALogP 5.42, HBA 5, HBD 2, PSA 94.74, QED 0.34
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c4ccccc34)oc2c1
InChIKey: JOCGYNKOMBFRII-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2nc(-c3cccc4ccccc34)oc2c1
InChIKey: LYJKLNQQSXCGDI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 261.28, ALogP 4.35, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1
InChIKey: BAAILVWEAXFTSF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.12, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Fc1ccc(CCN2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: ASCHJKMZVWSSIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 414.57, ALogP 5.35, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3cc(F)c(O)c(F)c3)oc12
InChIKey: UYGQKEDSTHAFKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-LJKPUWHISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3cc(Cl)c(O)cc3o2)cc1
InChIKey: BXCKDNMAGMSBHF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2nc3ccc(O)cc3o2)ccc1O
InChIKey: FCOFWWANNSORTL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.33, ALogP 4.2, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: YHIKKXSBOPIRNF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.23, ALogP 2.6, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): C=CCNC1CCc2ccc(O)cc2C1(C)C
InChIKey: VCIVOFCLVJZQQG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 231.34, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): C=CCN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: RHQPASUQIGVBMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.37, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: WWAPMMIEMXMZEG-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2
InChIKey: XFYXMNMVMKEVIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.54, ALogP 4.4, HBA 4, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): COC(=O)C[N+]1(C)CCC(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)CC1
InChIKey: NAOZAHRAUOKLTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.57, ALogP 3.1, HBA 6, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1N(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: YWXSTYXWHKOZCD-KAVGSWPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.6, ALogP 6.71, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CO[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: IGSNSHHFXGJMKP-NWDGAFQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 55.48, QED 0.76
Compound (SMILES): O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: BMZCMTIGPMYJKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.76, ALogP 3.97, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1
InChIKey: UOUXILZUBDIWQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.21, ALogP 3.71, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GGHZQYDERZQJFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: GCQVZQCNVVPWFA-IBVKSMDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 611.77, ALogP 5.05, HBA 8, HBD 4, PSA 137.59, QED 0.14
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)N(Cc3ccc(F)cc3)C2)cc1
InChIKey: KVWQMPXTOQRZSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 482.62, ALogP 6.92, HBA 2, HBD 1, PSA 15.27, QED 0.29
Compound (SMILES): CC(C)[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FUTOZPRYRHXHHJ-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.42, ALogP 1.14, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)c(O)c1
InChIKey: FLDXQSCXJKEXJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1(C)C
InChIKey: PVOSVYGOADCZBI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CCCN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: OFCVIMFAFNDMAR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 247.38, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PRIKKCCDYUBJIV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 255.27, ALogP 3.47, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): C=Cc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: OWJBLZLBZZVCHZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.14, ALogP 4.45, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): C=CCN(CC=C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: SNFJJCDHDZXMFR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 271.4, ALogP 3.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WUPUZEMRHDROEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 371.24, ALogP 4.48, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2ccc3ccccc3c2)cc1
InChIKey: BKGVRURENLJXJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.58, ALogP 6.32, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Cn1c(/C(O)=C/C(=O)C(=O)O)cc2ccccc21
InChIKey: WCIRQFDVGHKKGH-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 245.23, ALogP 1.73, HBA 4, HBD 2, PSA 79.53, QED 0.49
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-AVYADEIYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)cc1
InChIKey: PDCFEVXISBNCNF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1
InChIKey: KLTLQYGMFIDEPA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.28, ALogP 4.17, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CCOc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: NMMBTASSEMZGQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 412.58, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): COC(=O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: MHARIBGZGXOTCI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.67, ALogP 1.99, HBA 6, HBD 2, PSA 92.54, QED 0.82
Compound (SMILES): C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: QVQLGSIODBNTES-OSPHWJPCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.68, ALogP 3.21, HBA 7, HBD 5, PSA 154.38, QED 0.19
Compound (SMILES): COc1nc(-c2cccc(O)c2)nc(C(=O)O)c1O
InChIKey: QGYWVGBIPCUSLL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.22, ALogP 1.26, HBA 6, HBD 3, PSA 112.77, QED 0.76
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: OYJMNBHWIVFRTA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.57, ALogP 3.56, HBA 2, HBD 0, PSA 14.24, QED 0.59