lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCCC[C@@H]1[C@H](CO)c1ccccc1
InChIKey: BHAGCFGXKSMVPG-HUUCEWRRSA-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 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 233.35, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): OC(Cn1ccnc1)c1cccc(-c2ccccc2)c1
InChIKey: JWWMXZIDNWAXKR-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.28, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: NIBWPUGZCXNNPC-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)C)cccc21
InChIKey: ACQQSVLNYFFGER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: LDRYKGXVXNQQTQ-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of rat brain synaptosomes GAT1 assessed as inhibition of [3H]GABA uptake by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.56, ALogP 4.63, HBA 5, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): Cc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: RNWRFZQMDQTFFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.29, ALogP 2.43, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
InChIKey: PLIGEAXYYNDCDB-RXDXJJGDSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C)NCC2
InChIKey: HMYJLVDKPJHJCF-QMMMGPOBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.27, ALogP 1.91, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: SWSWMDIANWWRGX-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: HLNOXCRCYMOMLA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation after 60 mins by luminescence assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: RJZPCUVMLZBWGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 681.71, ALogP 10.14, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2C1
InChIKey: LEACNHXRZNVYRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 217.36, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-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 = 6504 nM (pChEMBL 5.190000057220459)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CMVDRFFMSYMSRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)C)cccc21
InChIKey: ACQQSVLNYFFGER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: SWSWMDIANWWRGX-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: RJZPCUVMLZBWGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 681.71, ALogP 10.14, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CMVDRFFMSYMSRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-serotonin from human SERT expressed in African green monkey COS7 cells after 10 mins
Measurement: Ki = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CMVDRFFMSYMSRT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CMVDRFFMSYMSRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R by [35S]-GTPgammaS-binding assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse H4R by [35S]-GTPgammaS-binding assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat H4R by [35S]-GTPgammaS-binding assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 = 4456 nM (pChEMBL 5.349999904632568)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 7619.6 nM (pChEMBL 5.119999885559082)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-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 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69