lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(NC(=O)CCN3CCCCC3)c2)c1C#N
InChIKey: SURXVOPBOWJBEM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483.57, ALogP 4.77, HBA 6, HBD 3, PSA 118.35, QED 0.45
Compound (SMILES): N=C(N)SCCSC(=N)N
InChIKey: SWXOUTZSPTXSOB-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 178.29, ALogP 0.24, HBA 4, HBD 4, PSA 99.74, QED 0.28
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)[C@H]1CCCCN1
InChIKey: PIXHGSMGPNTYSH-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): c1ccc(CC2CCCCN2)cc1
InChIKey: ITXCORRITGNIHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 175.28, ALogP 2.37, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@@H]12
InChIKey: NNJSZZQHXOEUSF-ASNXGRPXSA-O
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human recombinant CD45 using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 531.73, ALogP 5.53, HBA 6, HBD 2, PSA 102.7, QED 0.23
Compound (SMILES): c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: PFTFJTOQCWYCNM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 54550 nM (pChEMBL 4.260000228881836)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competition binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIKey: OTHITMYLBRCVIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC
InChIKey: UZZFAUDNCIFFPM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2917.43 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): OC1CCN2Cc3ccccc3N=C12
InChIKey: YIICVSCAKJMMDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 188.23, ALogP 1.3, HBA 3, HBD 1, PSA 35.83, QED 0.67
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) by measuring cAMP inhibition
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: MIDUFIRTIFUTQA-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Binding affinity to Rac1b (unknown origin) assessed as dissociation constant
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.56, ALogP 5.38, HBA 7, HBD 0, PSA 64.8, QED 0.27
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CCCN1CCN(c2ncc(CCN(C)CCCc3ccccc3)s2)CC1
InChIKey: LHFFBQAOSCEDBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 386.61, ALogP 3.78, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIKey: QJIXKBNNYAEGKH-PZJWPPBQSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.94, ALogP 5.49, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: CCUKDADSUYUFEE-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 335.45, ALogP 3.11, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1
InChIKey: GBPMVSCCYQKGHL-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in GH4CL cells by whole-cell patch clamp method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1
InChIKey: DTZKWWOYTUJCTB-CMPLNLGQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-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 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): O=C(Nc1ccncc1)c1sc2ccccc2c1Cl
InChIKey: VRCFEDBVJWWFKZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.76, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BBCQJSMDKDHVKG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in rat spleen microsomes incubated for 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.34, ALogP 2.67, HBA 3, HBD 0, PSA 34.89, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: HQXKXZBVTQHTEG-XSXPZCDFSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at human recombinant PAC1 receptor expressed in CHO cells assessed as PACAP38-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 3175.72
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NC2c3ccccc3-c3ccccc32)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NCC2CCCCC2)NC(=O)c2nc1oc2C
InChIKey: DOHGPSDHRIKTDB-KBAHWNQNSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08726
Assay: Binding affinity to rat GalR2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 989.1, ALogP 4.19, HBA 15, HBD 7, PSA 305.01, QED 0.07
Compound (SMILES): COc1cc2c(cc1O)CCN[C@H]2C
InChIKey: YTPRLBGPGZHUPD-ZETCQYMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-AZUAARDMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-UHFFFAOYSA-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 = 897.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
InChIKey: STECJAGHUSJQJN-ODICJLLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human SP/Myc epitope-tagged muscarinic M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced RLuc8-fused Galphaq activation preincubated for 15 mins followed by carbachol induction measured after 2 mins by BRET assay
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)[C@H]1CCCCN1
InChIKey: PIXHGSMGPNTYSH-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): c1ccc(CC2CCCCN2)cc1
InChIKey: ITXCORRITGNIHP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 175.28, ALogP 2.37, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@@H]12
InChIKey: NNJSZZQHXOEUSF-ASNXGRPXSA-O
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human recombinant VHR expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 531.73, ALogP 5.53, HBA 6, HBD 2, PSA 102.7, QED 0.23
Compound (SMILES): c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: PFTFJTOQCWYCNM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human alpha2A adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIKey: OTHITMYLBRCVIT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC
InChIKey: UZZFAUDNCIFFPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) expressed in CHO-K1 cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1.5 hrs by scintillation spectroscopy analysis relative DAMGO
Measurement: Ki ~ 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: MIDUFIRTIFUTQA-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P15153
Assay: Binding affinity to Rac2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 508.56, ALogP 5.38, HBA 7, HBD 0, PSA 64.8, QED 0.27
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CCCN1CCN(c2ncc(CCN(C)CCCc3ccccc3)s2)CC1
InChIKey: LHFFBQAOSCEDBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 14620 nM (pChEMBL 4.829999923706055)
Descriptors: MW 386.61, ALogP 3.78, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-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 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): O=C(Nc1ccncc1)c1sc2ccccc2c1Cl
InChIKey: VRCFEDBVJWWFKZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.76, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)CCN[C@H]2C
InChIKey: YTPRLBGPGZHUPD-ZETCQYMHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-AZUAARDMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 78450 nM (pChEMBL 4.110000133514404)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
InChIKey: STECJAGHUSJQJN-ODICJLLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human SP/Myc epitope-tagged muscarinic M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced mVenus-fused beta-arrestin2 recruitment preincubated for 15 mins followed by carbachol induction measured after 2 mins by BRET assay
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@@H]12
InChIKey: NNJSZZQHXOEUSF-ASNXGRPXSA-O
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 531.73, ALogP 5.53, HBA 6, HBD 2, PSA 102.7, QED 0.23
Compound (SMILES): c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: PFTFJTOQCWYCNM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human alpha2B adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIKey: OTHITMYLBRCVIT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC
InChIKey: UZZFAUDNCIFFPM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: MIDUFIRTIFUTQA-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P60763
Assay: Binding affinity to Rac3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.56, ALogP 5.38, HBA 7, HBD 0, PSA 64.8, QED 0.27
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-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 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfected in human Hela cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-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 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): O=C(Nc1ccncc1)c1sc2ccccc2c1Cl
InChIKey: VRCFEDBVJWWFKZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.76, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-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 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-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 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
InChIKey: STECJAGHUSJQJN-ODICJLLRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human SP/Myc epitope-tagged muscarinic M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced RLuc8-fused Galphaq activation preincubated for 15 mins followed by carbachol induction measured after 2 mins by BRET assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: PFTFJTOQCWYCNM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human alpha2C adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC
InChIKey: UZZFAUDNCIFFPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 19340 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-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 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 9800.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-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 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-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 = 2726.8 nM (pChEMBL 5.559999942779541)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: PFTFJTOQCWYCNM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A adrenoceptor expressed in CHO-K1 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-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 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-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 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-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 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-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 = 301.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau protein aggregation (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human recombinant mu opioid receptor by radioligand binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-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 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-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 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-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 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-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 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant polyhistidine-tagged human tau40 aggregation assessed as reduction in filament formation by measuring total filament length incubated for 3 hrs in presence of arachidonic acid by transmission electron microscopic analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44