lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4C(N)=O)CC3)c2c1
InChIKey: PBHMSZAQUTYCEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
InChIKey: NKTGKAVJSAUPCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.38, ALogP 3.01, HBA 8, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): CCc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: MXTWADCRLRQMDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.31, ALogP 4.57, HBA 2, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: SWZLGDBFWBZXTL-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.53, ALogP 3.98, HBA 4, HBD 3, PSA 95.24, QED 0.44
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DWPUALIYKUCWGW-ZBLYBZFDSA-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 561.73, ALogP 5.86, HBA 6, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)cc1
InChIKey: DPKXDXRRZZTHNM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])o1
InChIKey: BUQOMEXWMPHRPO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.18, ALogP 1.84, HBA 5, HBD 1, PSA 98.27, QED 0.64
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
InChIKey: ILJWGWQUBUXSLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.38, ALogP 2.71, HBA 9, HBD 1, PSA 95.69, QED 0.58
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: UPZQSWMQDHIVQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.4, ALogP 5.75, HBA 6, HBD 1, PSA 68, QED 0.35
Compound (SMILES): O=c1ccc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: CMCPGNNULUGJBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 419.5, ALogP 4.56, HBA 4, HBD 1, PSA 52.48, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1
InChIKey: JJWMXOUQWRDJLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: GBNWWXHUOVAUHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: LVHOFIUXRMSCFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.21, ALogP 4.71, HBA 6, HBD 1, PSA 68, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: FZHZYQRQDGJIBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC
InChIKey: NRNXACCQRCIESQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.54, ALogP 4.2, HBA 5, HBD 1, PSA 64.52, QED 0.56
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Interleukin-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P05113
Assay: Inhibition of interleukin-5
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GGFAWZQZGYUXOY-IERDGZPVSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.63, ALogP 4.29, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): CNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OFZVELXCUDZJHE-BROWDQIMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.46, ALogP 0.39, HBA 11, HBD 4, PSA 143.37, QED 0.34
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
InChIKey: UMYMNRFUWNCPOG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.23, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: ANSRLQBLINBKAG-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1
InChIKey: FAKNYSRJFRSEFB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 320.14, ALogP 3.98, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PCWJJXZGAQSUKE-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): N#Cc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: KFAMKAYPLHSCFI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 5.04, HBA 3, HBD 0, PSA 30.27, QED 0.62
Compound (SMILES): CN(CC1CC1)C1CCc2ccc(O)cc2C1(C)C
InChIKey: SCBGTEQITGVAEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: COPHMLPTMRNPRB-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1NC/C=C/c1ccccc1
InChIKey: NZABAQRVWLTDQC-RMKNXTFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 307.44, ALogP 4.29, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: QQDCYZLBFDMFCC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1N(CC1CC1)CC1CC1
InChIKey: IXNMCLDWMKGBKR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 299.46, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCC4)cc3)c2)c1
InChIKey: AVSVIYAWNUUMNJ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 476.67, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.34
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: UVOOLTPAVWGJPY-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 617.62, ALogP 8.87, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): CN(C/C=C/c1ccccc1)C1CCc2ccc(O)cc2C1(C)C
InChIKey: AHIRZFCBGSMDPL-JXMROGBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: DTGJHQGHJDTHDH-BDZYEGAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of 125I]-BH-(Thr,Nle)-CCK-9 binding to human CCK2 receptor expressed in COS-7 cells
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 608.78, ALogP 5.67, HBA 5, HBD 2, PSA 94.74, QED 0.32
Compound (SMILES): CN(Cc1ccc(F)cc1)C1CCC(C(c2ccccc2)c2ccccc2)N(C)C1
InChIKey: LYUZMHHNZPYBFH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.56, ALogP 5.55, HBA 2, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: TVOPQHIKUYPQLB-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-2 adrenergic receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 535.67, ALogP 3.23, HBA 8, HBD 4, PSA 137.59, QED 0.17
Compound (SMILES): CN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: ADDSXGPNDGSYDB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Oc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: IBXZWXRNPDSFTR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 4.88, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ALXBTSBMBMBYHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2cccc3ccccc23)cc1
InChIKey: QVYKCXRORLVKGF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 418.58, ALogP 6.32, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(CN2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: WHYITYNLKZMDPS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 572.17, ALogP 6.62, HBA 4, HBD 1, PSA 52.65, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: FJGYVPIKFQWJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(I)cc1N
InChIKey: BRZFVBLWHJLYPD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.25, ALogP 3.53, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(C[n+]2ccc(N3CCCC3)cc2)c1
InChIKey: MOFCJJGAFFAETJ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.57, ALogP 3.56, HBA 2, HBD 0, PSA 14.24, QED 0.59
Compound (SMILES): CO[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1NC/C=C/c1ccccc1
InChIKey: OHNURQITZQKALN-KXDZFCSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.46, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: GMDLNQKNDFFWBU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 262.22, ALogP 2.45, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1
InChIKey: LCGSYJVWLGYWTD-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: UWLQDINNZOCWIX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 386.51, ALogP 5.31, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1(C)C
InChIKey: JRSJNRHWKUKHRM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)cc1
InChIKey: DPAMLAKLEWYMGF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): Nc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: PTIQIHWOJDNCHH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine 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@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-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 = 0.26 nM (pChEMBL 9.59000015258789)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RVKNUINNULNHGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 255.23, ALogP 2.72, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: CJGZBYJSVUWHMQ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.67, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.34
Compound (SMILES): Clc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1Cl
InChIKey: HKSYSGSKAZHNSO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 528.66, ALogP 2.82, HBA 7, HBD 5, PSA 154.38, QED 0.16
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-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 = 0.64 nM (pChEMBL 9.1899995803833)
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-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 = 58 nM (pChEMBL 7.239999771118164)
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-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 = 85 nM (pChEMBL 7.070000171661377)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity for dopamine transporter expressed in LCK PK1 cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.22, ALogP 3.73, HBA 3, HBD 1, PSA 38.49, QED 0.66
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), Homo sapiens
UniProt: P32239
Assay: Inhibition of 125I]-BH-(Thr,Nle)-CCK-9 binding to human CCK2 receptor expressed in COS-7 cells
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
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), Homo sapiens
UniProt: P32239
Assay: Inhibition of 125I]-BH-(Thr,Nle)-CCK-9 binding to human CCK2 receptor expressed in COS-7 cells
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 637.83, ALogP 5.74, HBA 6, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: RMIUMOINQIRNDK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: MQIMZDXIAHJKQP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1
InChIKey: BAAILVWEAXFTSF-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 = 155 nM (pChEMBL 6.809999942779541)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 5.35, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): O=C(O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: YHIKKXSBOPIRNF-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 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1N(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: YWXSTYXWHKOZCD-KAVGSWPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
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: 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 = 2430 nM (pChEMBL 5.610000133514404)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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-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 = 0.87 nM (pChEMBL 9.0600004196167)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.62, ALogP 6.92, HBA 2, HBD 1, PSA 15.27, QED 0.29
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1(C)C
InChIKey: PVOSVYGOADCZBI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 247.38, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C=CCN(CC=C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: SNFJJCDHDZXMFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken cSrc single mutant expressed in Escherichia coli
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.58, ALogP 6.32, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)cc1
InChIKey: PDCFEVXISBNCNF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCOc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: NMMBTASSEMZGQZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.53
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-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.68, ALogP 3.21, HBA 7, HBD 5, PSA 154.38, QED 0.19
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: OYJMNBHWIVFRTA-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.57, ALogP 3.56, HBA 2, HBD 0, PSA 14.24, QED 0.59
Compound (SMILES): CN(c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: QZVFDJSAYAEXID-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 610.42, ALogP 8.51, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1
InChIKey: LJKOONDELOYFSB-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Nc1ccc2cc(Br)ccc2n1
InChIKey: GSKICCPQEZRQEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
InChIKey: XNGZKLFCPYJUAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.91, ALogP 4.87, HBA 3, HBD 1, PSA 30.95, QED 0.67
Compound (SMILES): CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: HWPOZMMTECRYLB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of propranolol
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.27, ALogP 0.54, HBA 6, HBD 0, PSA 96.34, QED 0.75
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O
InChIKey: MCBNOAYTZBUCSX-KQQUZDAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTP SHP1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.4, ALogP 4.84, HBA 4, HBD 4, PSA 115.06, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1
InChIKey: AZHMGLXVLSUTGY-LCYFTJDESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.17, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)cc4)c3)c2)cc1.[Br-].[Br-]
InChIKey: NOXDPLVCKHQSFW-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.73, ALogP 7.56, HBA 2, HBD 0, PSA 14.24, QED 0.17
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)c3)c2)cc1.[Br-].[Br-]
InChIKey: ZFCCRPWNWOHZEN-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 617.62, ALogP 8.87, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): Clc1ccc(Cl)c(SCCCN2CCNCC2)c1
InChIKey: YCJUISCEMNHDHX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.27, ALogP 3.38, HBA 3, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(OCc3ccccc3)c2)nc(O)c1O
InChIKey: IHENRRNKCCTTGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit HIV-RT is determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.83, HBA 6, HBD 3, PSA 112.77, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(O)c2)nc(O)c1O
InChIKey: IUNIIGJVJCSRMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit HIV-RT is determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.19, ALogP 0.96, HBA 6, HBD 4, PSA 123.77, QED 0.62
Compound (SMILES): COc1ccc2nc(N)ccc2c1
InChIKey: IADRCPCBGGCJKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 174.2, ALogP 1.83, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ncccc1c2=O
InChIKey: AKHMUNBSKUODAD-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 267.22, ALogP 1.46, HBA 5, HBD 0, PSA 64.85, QED 0.48
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: VEBHCDGTGOUFGQ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4ccccc4)cc3)c2)cc1.[Br-].[Br-]
InChIKey: DIGAGQJBCQSMBQ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.64, ALogP 5.89, HBA 2, HBD 0, PSA 14.24, QED 0.26
Compound (SMILES): CCCCNc1c(CN)cnc2cc(Cl)ccc12
InChIKey: LKEMVVCLTDWQJE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.77, ALogP 3.56, HBA 3, HBD 2, PSA 50.94, QED 0.81
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O
InChIKey: JFKIDZDKVRLLAB-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.23, ALogP 1.23, HBA 7, HBD 0, PSA 107.99, QED 0.39
Compound (SMILES): O=C(O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: XNDKQQKHTBDWNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit HIV-RT is determined
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 266.64, ALogP 1.91, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): Cc1ccc2nc(N)ccc2c1
InChIKey: RQQLHRZJJNJFJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N32)cc1
InChIKey: YUEQSCZGJIMBFG-PCCBWWKXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.48, ALogP 3.37, HBA 5, HBD 0, PSA 104.07, QED 0.38