lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(Cn3ccnc3)c[nH]c2c1
InChIKey: FRADTKAUXQUOIJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.24, ALogP 2.41, HBA 2, HBD 1, PSA 33.61, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for agonist activity at cloned mammalian human MSH1 receptor
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 1150.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XKNNYYXDOBIKRE-MYGWSCCLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Evaluated for agonist activity at cloned mammalian mouse Melanocortin 5 receptor
Measurement: EC50 = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 1058.64
Compound (SMILES): Cc1c(CN(C=O)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: CIURVVJJFVTBEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration required to decrease cell viability in cell growth culture against breast carcinoma cells MCF-7
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 411.68, ALogP 3.62, HBA 6, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): CSc1ccccc1NCc1c[nH]cn1
InChIKey: HHQOMPROOBMQGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 219.31, ALogP 2.74, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HFHIDKQMGIGARX-ATXIYDNESA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: SIGPAXROBLPQJS-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 366.53, ALogP 2.97, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: ZPMNHBXQOOVQJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.88, ALogP 2.09, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQCUZRRTKCFWET-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.39, ALogP 4.27, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: YVZIBNGIENXYSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: JBIWUVRCMUOUNK-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: SJEIIHOXPXOSSN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 331.37, ALogP 4.57, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ROZBXXFOBQMJQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.39, ALogP 4.39, HBA 4, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: DUPMTWWDEZKFAZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.47, ALogP 5.48, HBA 4, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): Cc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3O2)cc1
InChIKey: KVEJUNNTLYYMDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 360.41, ALogP 4.7, HBA 4, HBD 0, PSA 43.7, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUIVPHJNMUTNHC-JMNYKWSOSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EP86
Assay: Displacement of [125I]-1DMeNPFF from rat NPFFR1 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1111.32
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCC1=NCCN1
InChIKey: RQXPJRXQQKFJSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.55, HBA 4, HBD 1, PSA 53.93, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): CC(=O)OC1=C(c2ccc(Cl)cc2)Sc2ccccc2-n2cccc21
InChIKey: QPLIUHBKNKNSRD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCc1c[nH]cn1
InChIKey: ATKNWVZEWKNQHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 < 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.34, ALogP 2.47, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MSLYBTUYFAYWQS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WJDCRUSBRSNMME-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 2.76, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-CSKARUKUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIKey: JTYKDXRADVCINF-DHZHZOJOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.34, ALogP 4, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O
InChIKey: URLWTPJXRLXCMF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 501.5, ALogP 1.63, HBA 8, HBD 5, PSA 148.25, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(O)nc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: OVMOWLWODHONQF-WEAPTXNRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 590.66, ALogP -1.7, HBA 9, HBD 8, PSA 239.93, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: VXYFKTJCQBMOEF-WEAPTXNRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 589.68, ALogP -1.62, HBA 9, HBD 7, PSA 232.59, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1
InChIKey: SFXFJMNNVMLAHN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.62, ALogP 3.54, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: QDIFXVWJRNFSAW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DJUHRAPXNFPKDW-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.92, ALogP 5.06, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: QFMKANIDVYDNPI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.57, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: ZVMIBRXPFVHASQ-BATLZEKGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 575.65, ALogP -2.01, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1C1=NCCN1C(=O)N2
InChIKey: NJTWDMAAWUBSLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition against Adenosine A1 receptor of rat fat cell membranes (functional antagonist activity)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.29, ALogP 1.69, HBA 4, HBD 1, PSA 62.52, QED 0.85
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LKVFZCXXFXGYDC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.5, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HWYCFZUSOBOBIN-AQJXLSMYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) transfected in HEK293 cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1081.29
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: POQODJWQWWICOY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Cross-reactivity as binding to human mineralocorticoid receptor (hMR)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.36, ALogP 4.97, HBA 2, HBD 1, PSA 35.82, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: IPWKDRARRODXMU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.36, ALogP 3.43, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
InChIKey: RUTWUYYXKRJIPS-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to TNF-alpha induced Selectin E in human endothelial cells (ELISA assay)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.5, ALogP 3.63, HBA 7, HBD 1, PSA 78.91, QED 0.48
Compound (SMILES): c1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: YKOSADJQCBRMRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.32, ALogP 3.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VVKYIUFJEDANQO-VJANTYMQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EP86
Assay: Displacement of [125I]-1DMeNPFF from rat NPFFR1 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.65, ALogP -2.76, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: HTOZHWWXFWCYGA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.37, ALogP 3.15, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CZKPOZZJODAYPZ-LROMGURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 831.98, ALogP -1.84, HBA 11, HBD 11, PSA 323.89, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ODXQFEWQSHNQNI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human glycosylated PAI1 using tissue type plasminogen activator substrate by direct chromogenic assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccccc1)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: NIHBDCADKSUQLK-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.56, ALogP 4.29, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NC(=O)OCc2ccccc2)C1O
InChIKey: GIYGXCZBMRFGDH-TYZCMFQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 20.38 nM (pChEMBL 7.690000057220459)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(C(=O)NO)c1
InChIKey: FARMEEAGJWMFSZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1 (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.69, ALogP 5.37, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)O
InChIKey: BCSUWOZFWWBYSX-KTKRTIGZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 35 mins by microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.52, ALogP 5.25, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: LYRAUVQNSQSXKF-OATREDKOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.63, ALogP -2.4, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NC(=O)OCc2ccccc2)C1O
InChIKey: JCPAEYOQOCMVAW-UNFSCDGZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NC(=O)OCc2ccccc2)C1O
InChIKey: KCKDNMVEALSCLE-HVUWCZLESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 31.2 nM (pChEMBL 7.50600004196167)
Descriptors: MW 633.5, ALogP 0.17, HBA 8, HBD 7, PSA 211.86, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc3ccccc3n2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: RMSOJTRFERBDMB-TYZCMFQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnnc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: UOXKNDNZAKELCW-ASPAYWPZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 625.71, ALogP -0.85, HBA 9, HBD 7, PSA 232.59, QED 0.1
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OOEMZCZWZXHBKW-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIKey: WMLSDMINRWPYKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-QDYOZFCWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIKey: NEAYDTITWAMODK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: GYRSLHWASFQOPP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.49, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: YXLKUMXBZZUGHU-ORFBVSJDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for enzyme K136M
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 663.12, ALogP 2.98, HBA 7, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
InChIKey: OPACFFJINGAWIU-KBWCOIMZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for enzyme K136M
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 619.11, ALogP 3.43, HBA 6, HBD 5, PSA 162.93, QED 0.19
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1
InChIKey: RNDCUJZLFBWJHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-P
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1csc(-c2ccncc2)n1
InChIKey: AIFPXANKFYDRSD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.34, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: NPBWMMRUXMTIRC-ISLYRVAYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIKey: KLULNXUHMWEEKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.43, ALogP 3.28, HBA 4, HBD 4, PSA 113.01, QED 0.24
Compound (SMILES): CCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: GRBYKZJOZJYFPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.42, ALogP 4.19, HBA 2, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): Cc1cnc(C(=O)NCC[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cn1
InChIKey: JXPPFBLPIXIHCM-WEAPTXNRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.62, ALogP -0.89, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NC(=O)OCc2ccccc2)C1O
InChIKey: TXIQHECSKRKYET-BATLZEKGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.6, ALogP -1.2, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: IAHFYMPWOQDKNM-HVUWCZLESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-KFAHYOAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for the binding affinity towards the Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1
InChIKey: QKHWJUMLYAYZFS-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.36, ALogP 3.76, HBA 7, HBD 2, PSA 119.09, QED 0.56
Compound (SMILES): O=C(NO)c1cccc2ccccc12
InChIKey: JRZGPWOEHDOVMC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by [3H]acetyl histone peptide assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 187.2, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cn[nH]c2)NC(=O)OCc2ccccc2)C1O
InChIKey: ZDTHZVKHOUXASU-HVHHGIHYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 543.59, ALogP -1.27, HBA 8, HBD 8, PSA 227.65, QED 0.12
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: GQEZDXGTCFMBOT-HVUWCZLESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 653.56, ALogP -0.64, HBA 8, HBD 7, PSA 219.7, QED 0.11
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: QOUHPSXNVOIMNN-UNFSCDGZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: CMEFLKIFRPLMJK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to TNF-alpha induced Selectin E expression in human endothelial cells (ELISA assay)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.79, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIKey: GRSDSTMFQHAESM-UHDJGPCESA-M
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ZXOSIYOENCSTPW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.81, ALogP 4.44, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CALOLERUXQBROP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 284.34, ALogP 3.5, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC
InChIKey: FVWVAEZYXLGVIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCP(=O)(O)O)c(C=O)c1O
InChIKey: YUTIZIKCXZOYSN-VHEBQXMUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 393.29, ALogP 2.74, HBA 7, HBD 4, PSA 169.74, QED 0.32
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: ZBGLBBSOTJOVJO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 295.32, ALogP 3.06, HBA 5, HBD 1, PSA 89, QED 0.8
Compound (SMILES): COc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: LCYPRFCDTJTQPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: AKJAONLVCOKUIC-VHEBQXMUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 523.27, ALogP 2.36, HBA 8, HBD 7, PSA 247.5, QED 0.14
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: SPOBBSBKXJKGBG-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory potency compared to TNF-alpha induced Selectin E expression in human endothelial cells (ELISA assay)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: MCZPCSYKZMFAHI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 64417 nM (pChEMBL 4.190000057220459)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: DGWWRNPLRMXAPU-TYZCMFQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
InChIKey: GGNUKUMOMWBKFX-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.42, ALogP 4.04, HBA 5, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: OPQKSSZBDGGYLV-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membrane
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 351.26, ALogP 2.93, HBA 7, HBD 3, PSA 141.67, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCCCC3)c2=O)c1F
InChIKey: PDUASMILNZLWQW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Human gonadotropin-releasing hormone receptor stimulated calcium flux
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.55, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: GDDSBXNCKXRFIS-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 415.24, ALogP 1.8, HBA 7, HBD 5, PSA 189.97, QED 0.27
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: BEUAGQZJDAPBKT-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 495.38, ALogP 1.49, HBA 10, HBD 5, PSA 241.18, QED 0.16
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cccnc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: XCCIGJJQGVKTIO-HVUWCZLESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): COc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RJAXDQYMJMBDCF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.34, ALogP 3.2, HBA 5, HBD 1, PSA 74.44, QED 0.8
Compound (SMILES): CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: DFFPNDMXOZUGLU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.81, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: JTFLWBZDYNOXOR-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Evaluated for the binding affinity at sigma receptor
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.46, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: LYZKFLGVDKUPAP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.48, ALogP 4.4, HBA 4, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ROTPOJPBVJTWLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.47, ALogP 4.84, HBA 2, HBD 3, PSA 69.56, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: LPFGMPGBYMGNTK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.44, ALogP 4.45, HBA 2, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): CCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ATXJVJPQVHFGIA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.42, ALogP 4.06, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: POPQMXAKAVJFNJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.41, ALogP 3.47, HBA 4, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MNRGHKYZSUNTQE-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: FSCOADFARBASQU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 508.43, ALogP 6.02, HBA 4, HBD 3, PSA 88.02, QED 0.17