lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured against cloned human Opioid receptor delta 1 (wild-type,Wt)
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: LZFKHGMOYUQWQX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.17
Compound (SMILES): c1cncc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: VARULOWOKPYQRB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity of compound towards human Alpha-1B adrenergic receptor expressed in rat fibroblast membranes
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1ccoc1-c1ccccc1OCC1=NCCN1
InChIKey: RKVMBHNDKVMNKU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity of compound towards human Alpha-1B adrenergic receptor expressed in rat fibroblast membranes
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 256.3, ALogP 2.64, HBA 4, HBD 1, PSA 46.76, QED 0.91
Compound (SMILES): c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1
InChIKey: QLXHLSBDLHEIEV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity of compound towards human Alpha-1B adrenergic receptor expressed in rat fibroblast membranes
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 241.29, ALogP 2.06, HBA 3, HBD 2, PSA 49.41, QED 0.86
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 759.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against human 5-hydroxytryptamine 1D receptor alpha clones expressed in human embryonic kidney (HEK 293) cells line.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of dog
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: GUJBOPKUKWHUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D receptor alpha measured as the reduction of forskolin-stimulated cAMP.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.28, ALogP 1.9, HBA 4, HBD 2, PSA 85.18, QED 0.67
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6- (phenylisopropyl) adenosine binding to Adenosine A1 receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Metabotropic glutamate receptor 6 agonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Antagonist activity at Acetylcholinesterase in Sprague-Dawley rat phrenic nerve-hemidiaphragm assessed as reversal of d-tubocurarine induced neuromuscular blockade after 15 mins
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIKey: FJPAWJIHSPCJMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.63, ALogP 6.55, HBA 6, HBD 2, PSA 86, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in C57BL/6 mouse assessed as reduction in LTB4 production pre-incubated for 30 mins before 5-(methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid stimulation for 30 mins by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 216.33, ALogP 3.05, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Recovery following a 5 min wash after 100 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (fluorescence exchange curve)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-YHSALVGYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1533.24
Compound (SMILES): O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIKey: WTEKLQYQDYLCLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards nicotinic receptor (alpha-7) using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against human 5-hydroxytryptamine 1D receptor beta clones expressed in human embryonic kidney (HEK 293) cells line.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: KCXCFBQZWGUDQC-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of Interleukin-1 receptor-associated kinase-4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: XFBPGUPMMWBWAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B) receptor
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 355.41, ALogP 3.76, HBA 4, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: RJXYBXCQVVCCAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIKey: KDVQFYXINILZBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 2.86, HBA 5, HBD 0, PSA 45.92, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against human 5-hydroxytryptamine 1D receptor beta clones expressed in human embryonic kidney (HEK 293) cells line.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PNMZQWKBJIQQJL-FAUHKOHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4758.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured against mutated human Opioid receptor delta 1 (W248L)
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): c1cncc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: VARULOWOKPYQRB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity of compound towards human Alpha-1D adrenergic receptor expressed in rat-1 fibroblast membranes
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1ccoc1-c1ccccc1OCC1=NCCN1
InChIKey: RKVMBHNDKVMNKU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity of compound towards human Alpha-1D adrenergic receptor expressed in rat-1 fibroblast membranes
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 256.3, ALogP 2.64, HBA 4, HBD 1, PSA 46.76, QED 0.91
Compound (SMILES): c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1
InChIKey: QLXHLSBDLHEIEV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity of compound towards human Alpha-1D adrenergic receptor expressed in rat-1 fibroblast membranes
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 241.29, ALogP 2.06, HBA 3, HBD 2, PSA 49.41, QED 0.86
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against human 5-hydroxytryptamine 1D receptor beta clones expressed in human embryonic kidney (HEK 293) cells line.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of human
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: GUJBOPKUKWHUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D receptor beta measured as the reduction of forskolin-stimulated cAMP.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.28, ALogP 1.9, HBA 4, HBD 2, PSA 85.18, QED 0.67
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-NTAGLIMJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H4-20-Biotin at 10 uM pre-incubated for 3 mins before [3H]-SAM addition and measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding of 1 nM [3H]CHA to Adenosine A1 receptor of rat cerebral cortical membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Metabotropic glutamate receptor 7 agonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Antagonist activity at Acetylcholinesterase in Sprague-Dawley rat phrenic nerve-hemidiaphragm assessed as reversal of d-tubocurarine induced neuromuscular blockade after 15 mins
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using Ser/Thr 6 peptide as substrate preincubated for 60 mins followed by ATP and substrate addition and measured after 45 mins by Z'lyte assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards nicotinic (alpha4-beta2) receptor using [3H]cytisine in rat brain
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B receptor ) receptor
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D receptor alpha measured as the reduction of forskolin-stimulated cAMP.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: KCXCFBQZWGUDQC-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: XFBPGUPMMWBWAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.41, ALogP 3.76, HBA 4, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: RJXYBXCQVVCCAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for binding affinity against cloned human Dopamine receptor D2 expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D receptor beta measured as the reduction of forskolin-stimulated cAMP.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D receptor alpha measured as the reduction of forskolin-stimulated cAMP.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-NTAGLIMJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Metabotropic glutamate receptor 8 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards nicotinic receptor (alpha-7) using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-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 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D receptor beta measured as the reduction of forskolin-stimulated cAMP.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67