lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: AXKPFOAXAHJUAG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.59, HBA 4, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 4846 nM (pChEMBL 5.320000171661377)
Descriptors: MW 458.58, ALogP 5.35, HBA 5, HBD 1, PSA 42.32, QED 0.39
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCC1(c2ccccc2)C(=O)NCNC1=O
InChIKey: DQMZLTXERSFNPB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 218.26, ALogP 0.54, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.24, ALogP -2.07, HBA 6, HBD 4, PSA 155.68, QED 0.33
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CNC(=O)Oc1cccc2ccccc12
InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 7641.7 nM (pChEMBL 5.119999885559082)
Descriptors: MW 246.1, ALogP 1.55, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for its ability to displace [3H]NKB binding in hNK3 receptors expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1210.45
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-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 = 21331.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of uptake by the human norepinephrine transporter. The reagents were human NET (HEK293F) cells, desipramine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human norepinephrine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 393.87, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Mechanism based inhibition of human cytochrome P450 2D6 measured by dextromethorphan O-demethylation using human liver microsomes
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: NUZWLKWWNNJHPT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-AATRIKPKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase at 18.4 uM
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCUGCHZRMKTPMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic M4 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.63, ALogP 4.54, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-NSNJOPQOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity at rat EP2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
InChIKey: GBOQUHPYCRYKGV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.41, ALogP 2.08, HBA 6, HBD 3, PSA 100.59, QED 0.69
Compound (SMILES): OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChIKey: FIADGNVRKBPQEU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 295.45, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: FEBOTPHFXYHVPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-POYBYMJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: AXKPFOAXAHJUAG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.59, HBA 4, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 458.58, ALogP 5.35, HBA 5, HBD 1, PSA 42.32, QED 0.39
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 6499.9 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCC1(c2ccccc2)C(=O)NCNC1=O
InChIKey: DQMZLTXERSFNPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.26, ALogP 0.54, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of endogenous human CaV2.2 in human SH-SY5Y cells in presence of nifedipine by Calcium 4 dye based calcium influx fluorescence-imaging assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CNC(=O)Oc1cccc2ccccc12
InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.1, ALogP 1.55, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for concentration-dependent and oscillatory increase in [Ca2+], caused by activation of hNK3 receptors in CHO cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1210.45
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of uptake by the human dopamine transporter. The reagents were human DAT (HEK293F) cells, GBR 12909 (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 pt polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human dopamine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.12 μL of test compound (10 mM) in DMSO was added to the wells, and nomifensine was used as a control. GBR 12909 (final assay concentration of 10 μM) was used for background signal. The neurotransmitter transporter dye was prepared in AB prior to use.
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.87, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Mechanism based inhibition of human cytochrome P450 2D6 measured by dextromethorphan O-demethylation using recombinant CYP2D6
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: NUZWLKWWNNJHPT-UHFFFAOYSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCUGCHZRMKTPMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.63, ALogP 4.54, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-NSNJOPQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
InChIKey: GBOQUHPYCRYKGV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.41, ALogP 2.08, HBA 6, HBD 3, PSA 100.59, QED 0.69
Compound (SMILES): OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChIKey: FIADGNVRKBPQEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.45, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 21907.4 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: FEBOTPHFXYHVPL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-POYBYMJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: AXKPFOAXAHJUAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.59, HBA 4, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 3839 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.58, ALogP 5.35, HBA 5, HBD 1, PSA 42.32, QED 0.39
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 14549.6 nM (pChEMBL 4.840000152587891)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCC1(c2ccccc2)C(=O)NCNC1=O
InChIKey: DQMZLTXERSFNPB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 0.54, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.24, ALogP -2.07, HBA 6, HBD 4, PSA 155.68, QED 0.33
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in HEK293T cell homogenates incubated for 1 hr by radioligand binding assay based liquid scintillation counter
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CNC(=O)Oc1cccc2ccccc12
InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.1, ALogP 1.55, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1210.45
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-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 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of uptake by the human serotonin transporter. The reagents were human SERT (HEK293F) cells, fluoxetine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1λ HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human serotonin transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 23771.7 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: D2 Dopamine Receptor:Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human D2 receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-methylspiperon (final concentration 0.4 nM, Kd 0.4 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM HEPES, pH 7.4, 50 mM NaCl, 5 mM MgCl2, 0.5 mM EDTA) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). (+)-butaclamol (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 37° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.87, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET expressed in HEK293 cells assessed as induction of [3H]MPP+ release by liquid scintillation counting method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: NUZWLKWWNNJHPT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCUGCHZRMKTPMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 257.66 nM (pChEMBL 6.590000152587891)
Descriptors: MW 463.63, ALogP 4.54, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
InChIKey: GBOQUHPYCRYKGV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.41, ALogP 2.08, HBA 6, HBD 3, PSA 100.59, QED 0.69
Compound (SMILES): OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChIKey: FIADGNVRKBPQEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 295.45, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: FEBOTPHFXYHVPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 2639.8 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66