lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl
InChIKey: LGRVHISBHOARSB-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H]ketanserin
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: UPGOQMMSMGYTMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX from bovine cortical membranes without GTP
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: LAKWSLSTUWRCOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 342.36, ALogP 3.35, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): Sc1nc2ccccc2s1
InChIKey: YXIWHUQXZSMYRE-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 167.26, ALogP 2.59, HBA 3, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): Sc1nc2ccccc2o1
InChIKey: FLFWJIBUZQARMD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 151.19, ALogP 2.12, HBA 3, HBD 1, PSA 26.03, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: OWRFFBWURVTRDI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to full-length recombinant human CYP46A1 by spectral binding study
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.93, ALogP 4.75, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
InChIKey: FIVLYOIAUYHSKL-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 509.65, ALogP 4.34, HBA 6, HBD 1, PSA 92.2, QED 0.43
Compound (SMILES): CC1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Muscarinic acetylcholine receptor M3 agonistic/antagonistic activity in guinea pig ileum
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C(=O)O)CCC[C@@]21C
InChIKey: FVZJAPUDDDBSCR-MYLZYLCNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25B
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.49, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against delta receptor of (endomorphin 2) in mouse vas deferens was determined
Measurement: Kd = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-LIRRHRJNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QWEUHAMEWHLOTG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxatine as radioligand
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibitory activity to prevent binding of added ppp5'A2'p5'A2'pA2'p5'A3'[32P]p5' (c3 label) to RNase L in rabbit reticulocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-QUDVFMAMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
InChIKey: OGDCBGGLUZRVAG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-PEVDHWGLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
InChIKey: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.36, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The binding affinity at 5-hydroxytryptamine 2C receptor was determined using [3H]mesulergine
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1
InChIKey: WRHRPRGUICELEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with rat brain membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitory potency of Fatty-acid amide hydrolase with Mouse brain membrane
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 1069.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-CXMPNGEBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro inhibition of [3H]NE re-uptake into synaptosome
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant HSP90-alpha (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation by PPAR gamma
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 42.39
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: BFVHCJSDSWWYEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX from bovine cortical membranes with 1 mM GTP
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21
InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.67, ALogP 1.66, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2M8
Assay: Inhibition of PNCK at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Effective concentration of compound against glycogen synthase kinase-3 in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.13, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The binding affinity at 5-hydroxytryptamine 2C receptor was determined using [3H]mesulergine
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl
InChIKey: LGRVHISBHOARSB-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The binding affinity at 5-hydroxytryptamine 2C receptor was determined using [3H]mesulergine
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: UPGOQMMSMGYTMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX from bovine cortical membranes with 1 mM GTP
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: LAKWSLSTUWRCOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 3.35, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: OWRFFBWURVTRDI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Binding affinity to human OSBP
Measurement: Kd = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.93, ALogP 4.75, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-LIRRHRJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin) assessed as reduction of [3H]-DA re-uptake
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The binding affinity at the Norepinephrine transporter reuptake sites determined using competition binding assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Displacement of acetylcholine from AChE in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory potency of Fatty-acid amide hydrolase with rat brain membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorimetric assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GA-FITC from human recombinant HSP90alpha ATP-binding site by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3)nc1)CC2
InChIKey: GYCWCSSBHBSLLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 430.39, ALogP 4.89, HBA 5, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCO)ccc12
InChIKey: ANFGSACSROQTSO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 242.28, ALogP 2.4, HBA 3, HBD 2, PSA 58.14, QED 0.74
Compound (SMILES): CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKJLDOBXDUVGEE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.58, ALogP 7.56, HBA 1, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc3c(c(-c4cccnc4)c1)OCC3)CC2
InChIKey: SXBHICYVWPUTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.44, ALogP 5.31, HBA 4, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Cl)c(-c3cccnc3)c1)CC2
InChIKey: QODRLEBXZLZSBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.84, ALogP 6.02, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3cccnc3)cc1)CC2
InChIKey: XMPCLHRCNNVLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Cl)c(-c3cnccc3C)c1)CC2
InChIKey: JPJZJSNUFFGCEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 461.87, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(C)(C)C)c(-c3cccnc3)c1)CC2
InChIKey: NDJFLWVVLZIUKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 469.51, ALogP 6.67, HBA 3, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): COc1cccc2c1OCCC2CN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HQDLFPOLHWHLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): COc1ccc2c(c1)OCCC2CN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: LPSPHNRNDAXWOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): c1ccc2c(c1)[nH]c1c(-c3c[nH]cn3)nccc12
InChIKey: HUTBKGSJEGKJBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: DKYQJTXTKSMTHK-FGLZHOHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor in rat cortical membranes using L-365260 as the radioligand.
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): O=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: GYDHQUSXESKSIV-FCRBFTOGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.53, ALogP 3.13, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): O=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: AFVYXQHLVZPGPW-NBGZVGPFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.51, ALogP 2.74, HBA 4, HBD 2, PSA 77.84, QED 0.46