lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1cc(N)c2cc(Nc3ccnc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
InChIKey: FOQCMEHDADMERU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.5, ALogP 4.84, HBA 8, HBD 4, PSA 127.66, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: PGMCAQXJGRLJTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 423.42 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VTQFCLNJYSQGAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 503.74 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccncc1
InChIKey: COSOIDVYPRKBNX-OZOLYBCPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: OJBBUZYWTXUBEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 469.57, ALogP 4.42, HBA 6, HBD 0, PSA 72.27, QED 0.17
Compound (SMILES): COc1cc(O)c(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: QGNFPYTXEYXYEC-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human H3R expressed in CHOK1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: PGMCAQXJGRLJTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VTQFCLNJYSQGAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 3884 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIKey: MAUDBTSCSBAQQG-AUWJEWJLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.35, ALogP 1.27, HBA 5, HBD 2, PSA 78.1, QED 0.48
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(c1ccc(OCCCN2CCCCC2)cc1)C1CC1
InChIKey: GEURKKDLGWDNKE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.4, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2C2CCCCC2)cc1
InChIKey: SIGLNTNWQQHXFN-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.51, ALogP 3.75, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: OBYCOCIOYZNVCP-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.46, ALogP 3.63, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIKey: JMDKUTQQCRLPKG-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.45, ALogP 3.76, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: OLGIBJSHMWDFOA-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 427.91, ALogP 4.28, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BWNYGJPUEOVPHB-YADHBBJMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.49, ALogP 3.93, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2
InChIKey: QGJUIPDUBHWZPV-YGHIAVHYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CJNYDPBXKCGRGK-AVJYTDLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.62, ALogP 4.58, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NVBZLUSKXDCJBQ-AVJYTDLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.62, ALogP 4.58, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WNENMRZSIGSSCW-MIQYPEIESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 400.61, ALogP 4.19, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JVJAOOAFERFKFF-UJKVBBCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.58, ALogP 3.32, HBA 3, HBD 0, PSA 53.15, QED 0.68
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JPOAJVXSZNVFCE-CDTHWJRJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.59, ALogP 4.28, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H](OC)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZMAIFLOHRXCDQS-UTNYMTASSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.62, ALogP 3.96, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CCOC(=O)C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BKHTUFWIZQYTIT-UPVBINBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 375.55, ALogP 4.42, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GIPJJKDAYCSIOL-YADHBBJMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-2 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.49, ALogP 3.63, HBA 5, HBD 0, PSA 72.91, QED 0.57
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Br)cc1
InChIKey: YTZCOVPVCBETSO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.11, ALogP 2.53, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: CXUPIKFOYBQLBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.38, ALogP 2.87, HBA 6, HBD 0, PSA 92.76, QED 0.58
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1
InChIKey: OOFZTDDZWQTLSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.86, ALogP 2.71, HBA 4, HBD 2, PSA 64.36, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
InChIKey: VOYZXRJNYUYGFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.86, ALogP 2.71, HBA 4, HBD 2, PSA 64.36, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
InChIKey: MAASWXCEGBTKQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.86, ALogP 2.71, HBA 4, HBD 2, PSA 64.36, QED 0.72
Compound (SMILES): c1ccc(N2CCN(CCOc3ccc4nn[nH]c4c3)CC2)cc1
InChIKey: JBHBBBHEEGNSIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 2.16, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCOc3ccc4nn[nH]c4c3)CC2)c1
InChIKey: PYXZYTIHZLUFQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.4, ALogP 3.18, HBA 5, HBD 1, PSA 57.28, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3nn[nH]c3c2)CC1
InChIKey: GIAKVIIADZNGFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.43, ALogP 2.17, HBA 6, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O
InChIKey: OPQCVWLIKQKWEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.42, ALogP 2.6, HBA 4, HBD 2, PSA 72.2, QED 0.64
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]ccc34)cc2)cc1
InChIKey: MDRPHHDESWTRFX-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 287.37, ALogP 2.78, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): Brc1ccc(-[n+]2cc[n+](Cc3ccccc3)cc2)c2cc[nH]c12
InChIKey: XRQBUGNQFZLQGU-UHFFFAOYSA-O
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to Homo sapiens (human) dopamine D3 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 366.26, ALogP 3.54, HBA 0, HBD 1, PSA 23.55, QED 0.54
Compound (SMILES): Clc1ccc2[nH]ccc2c1-[n+]1cc[n+](Cc2ccccc2)cc1
InChIKey: NUZVTKAQWGCWOR-UHFFFAOYSA-O
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to Homo sapiens (human) dopamine D3 receptor
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.81, ALogP 3.43, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]cnc34)cc2)cc1
InChIKey: NVMWQGNZMUKJTG-UHFFFAOYSA-O
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to Homo sapiens (human) dopamine D3 receptor
Measurement: Ki = 870.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 288.35, ALogP 2.18, HBA 1, HBD 1, PSA 36.44, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2c(-[n+]3cc[n+](Cc4ccccc4)cc3)cccc2[nH]1
InChIKey: ZVPRVTLQVCJGOP-UHFFFAOYSA-O
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to Homo sapiens (human) dopamine D3 receptor
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 356.35, ALogP 3.19, HBA 1, HBD 1, PSA 36.44, QED 0.56
Compound (SMILES): c1ccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: NXACGFFPVFDPGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.44, ALogP 3.32, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: JUIVFKDKROMYLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.44, ALogP 4.34, HBA 3, HBD 1, PSA 35.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: URHRUFGDMZQEAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.88, ALogP 3.97, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(CCCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: JYCFLQWDTDVREM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.33, HBA 4, HBD 1, PSA 44.39, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc[nH]c3c2)CC1
InChIKey: NLBCAUCTUSFOKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 350.47, ALogP 3.33, HBA 4, HBD 1, PSA 44.39, QED 0.74
Compound (SMILES): S=c1[nH]c2ccc(CCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: NEUIVMZLDPIEPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.51, ALogP 3.98, HBA 3, HBD 2, PSA 38.06, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: AEEFPFZMNZVYPW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 5, HBA 3, HBD 2, PSA 38.06, QED 0.57
Compound (SMILES): S=c1[nH]c2ccc(CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
InChIKey: VMOGNRMSGFMLFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.95, ALogP 4.63, HBA 3, HBD 2, PSA 38.06, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1
InChIKey: CHOFOIZYGVGSTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.53, ALogP 3.99, HBA 4, HBD 2, PSA 47.29, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIKey: WGYLSXPWKYVIGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 382.53, ALogP 3.99, HBA 4, HBD 2, PSA 47.29, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: OOANJQQMFGMQPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.41, ALogP 3.78, HBA 4, HBD 1, PSA 44.39, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3nc[nH]c3c2)CC1
InChIKey: RZQSGCXHBZSBTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 352.44, ALogP 2.77, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: JHLSGMNEEQFWIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.77, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: DPFNZUNUOJCQOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.77, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: PQSQAZFTLXRLJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 354.48, ALogP 3.43, HBA 4, HBD 2, PSA 47.29, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: HDSVSOQGJMTVCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 422.48, ALogP 4.45, HBA 4, HBD 2, PSA 47.29, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIKey: MRGKIYOXZKSZPO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.51, ALogP 3.44, HBA 5, HBD 2, PSA 56.52, QED 0.64
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: WUEHCYPOVQCXIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 384.51, ALogP 3.44, HBA 5, HBD 2, PSA 56.52, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1
InChIKey: ONAGXNNVAPQSIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.51, ALogP 3.44, HBA 5, HBD 2, PSA 56.52, QED 0.64
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1
InChIKey: ZWCZAPMNJINBCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 388.92, ALogP 4.08, HBA 4, HBD 2, PSA 47.29, QED 0.65
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
InChIKey: UJVQLQPURJLGHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.92, ALogP 4.08, HBA 4, HBD 2, PSA 47.29, QED 0.65
Compound (SMILES): S=c1[nH]c2ccc(OCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1
InChIKey: HFCYYXZPGUAIFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.92, ALogP 4.08, HBA 4, HBD 2, PSA 47.29, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: LOYJIHSAFJFQBK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Binding affinity to Nav 1.2 (unknown origin)
Measurement: Ki = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 280.28, ALogP 2.45, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): NS(=O)(=O)c1nnc(N2C(=O)c3ccccc3C2=O)s1
InChIKey: RMFFWZYAEGXMCD-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Binding affinity to Nav 1.2 (unknown origin)
Measurement: Ki = 61070 nM (pChEMBL 4.210000038146973)
Descriptors: MW 310.32, ALogP -0.01, HBA 7, HBD 1, PSA 123.32, QED 0.61
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3C2=O)c(N)c1
InChIKey: TWGAVAHVXNEJFM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Binding affinity to Nav 1.2 (unknown origin)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 268.27, ALogP 2.08, HBA 4, HBD 1, PSA 72.63, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: LYJPWWDACSDFEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 2, PSA 64.36, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]1
InChIKey: KPEURFNDOXZGIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.41, ALogP 3.08, HBA 4, HBD 2, PSA 64.36, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCOc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIKey: XTHUIXNTYMTWQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.44, ALogP 2.07, HBA 5, HBD 2, PSA 73.59, QED 0.7
Compound (SMILES): COc1cccc(N2CCN(CCOc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1
InChIKey: DIYOCPLUZDCNKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.44, ALogP 2.07, HBA 5, HBD 2, PSA 73.59, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1
InChIKey: SJFKHHFKWRBZQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.07, HBA 5, HBD 2, PSA 73.59, QED 0.7
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1cc(OC)c(OC(=O)Nc3ccccc3)c([N+](=O)[O-])c1)CC2=O
InChIKey: OEJZESWOHWQGAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 494.46, ALogP 4.94, HBA 9, HBD 1, PSA 135.46, QED 0.36
Compound (SMILES): COc1cc(C2CC(=O)c3ccccc3O2)cc([N+](=O)[O-])c1OC(=O)Nc1ccccc1
InChIKey: XOAWRXJJESECTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.4, ALogP 4.92, HBA 7, HBD 1, PSA 117, QED 0.45
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccccc1O)CC2=O
InChIKey: RJARJFKDBZQHSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1cccc(O)c1)CC2=O
InChIKey: WOMLBTGWOKZNOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: REBBZOCNEVVAPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O
InChIKey: OUJXARXMFHBXNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.34, ALogP 3.12, HBA 6, HBD 1, PSA 74.22, QED 0.93
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccc(O)c(OC)c1)CC2=O
InChIKey: IGNZKNJYBDCCCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.34, ALogP 3.12, HBA 6, HBD 1, PSA 74.22, QED 0.93
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1cc(OC)c(O)c(OC)c1)CC2=O
InChIKey: AVQDNAMMGLOZKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.36, ALogP 3.13, HBA 7, HBD 1, PSA 83.45, QED 0.88
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1cc(OC)c(O)c([N+](=O)[O-])c1)CC2=O
InChIKey: GHIOPBFGGRYJLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 375.33, ALogP 3.03, HBA 8, HBD 1, PSA 117.36, QED 0.63
Compound (SMILES): COc1cc(OO)cc2c1C(=O)CC(c1ccccc1OC(=O)Nc1ccccc1)O2
InChIKey: PCPKFCJVHGQESY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 421.41, ALogP 4.86, HBA 7, HBD 2, PSA 103.32, QED 0.45
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1cccc(OC(=O)Nc3ccccc3)c1)CC2=O
InChIKey: BQNKMUZGKNECSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 419.43, ALogP 5.02, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccc(OC(=O)Nc3ccccc3)cc1)CC2=O
InChIKey: BOFVWCQVLDFIAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.43, ALogP 5.02, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC(=O)Nc3ccccc3)c1)CC2=O
InChIKey: HUGYLCULTMLGSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 449.46, ALogP 5.03, HBA 7, HBD 1, PSA 92.32, QED 0.56
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccc(OC(=O)Nc3ccccc3)c(OC)c1)CC2=O
InChIKey: PEMSSGWSOFHZQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.46, ALogP 5.03, HBA 7, HBD 1, PSA 92.32, QED 0.56
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1cc(OC)c(OC(=O)Nc3ccccc3)c(OC)c1)CC2=O
InChIKey: MXLGGWDHGVQXRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 479.49, ALogP 5.04, HBA 8, HBD 1, PSA 101.55, QED 0.5
Compound (SMILES): COc1ccc(C2CC(=O)c3ccccc3O2)cc1O
InChIKey: DJCDENZLUWIEMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COc1cc(C2CC(=O)c3ccccc3O2)cc(OC)c1O
InChIKey: XLOSVHXELAAXCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1cc(C2CC(=O)c3ccccc3O2)cc([N+](=O)[O-])c1O
InChIKey: WVUFJLLZSIIGLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 315.28, ALogP 3.02, HBA 6, HBD 1, PSA 98.9, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: PPZTWULNRJVIQD-JXMROGBWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 240.31, ALogP 2.98, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc[nH]1
InChIKey: PUNZDUDEXOCVDM-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1
InChIKey: KYXZRVWDPKJJNO-ZZXKWVIFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.68, ALogP 3.47, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): S=c1oc(-c2cccc3ccccc23)cc2ccccc12
InChIKey: WNKFKEOOIZEXNF-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.37, ALogP 5.98, HBA 2, HBD 0, PSA 13.14, QED 0.4
Compound (SMILES): S=c1oc(C2CCCCC2)cc2ccccc12
InChIKey: YXZMXYOGNNBESL-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 244.36, ALogP 5.21, HBA 2, HBD 0, PSA 13.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3ccccc3c(=S)o2)cc1
InChIKey: GDIPVPSCFMPMAH-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 252.34, ALogP 5.14, HBA 2, HBD 0, PSA 13.14, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3ccccc3c(=S)o2)cc1
InChIKey: XYTKNWYWECMBKN-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.34, ALogP 4.84, HBA 3, HBD 0, PSA 22.37, QED 0.62
Compound (SMILES): S=c1oc(-c2ccccc2)cc2ccccc12
InChIKey: UVKOESWGUWOEDO-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 238.31, ALogP 4.83, HBA 2, HBD 0, PSA 13.14, QED 0.56
Compound (SMILES): S=c1oc(-c2ccc(Cl)cc2)cc2ccccc12
InChIKey: AXJHXSINKKEXCU-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 272.76, ALogP 5.48, HBA 2, HBD 0, PSA 13.14, QED 0.54
Compound (SMILES): S=c1oc(-c2cccs2)cc2ccccc12
InChIKey: WHOKEJXCPYYSOH-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.34, ALogP 4.89, HBA 3, HBD 0, PSA 13.14, QED 0.57
Compound (SMILES): S=c1oc(-c2ccco2)cc2ccccc12
InChIKey: KTJIZGLRMAMAJK-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 228.27, ALogP 4.42, HBA 3, HBD 0, PSA 26.28, QED 0.58
Compound (SMILES): S=c1oc(-c2ccoc2)cc2ccccc12
InChIKey: RTEOBVFHSZHKJY-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 228.27, ALogP 4.42, HBA 3, HBD 0, PSA 26.28, QED 0.58
Compound (SMILES): CCCCc1cc2ccccc2c(=S)o1
InChIKey: OLWWMBFKFLBLTI-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 218.32, ALogP 4.5, HBA 2, HBD 0, PSA 13.14, QED 0.7
Compound (SMILES): CC(C)(C)c1cc2ccccc2c(=S)o1
InChIKey: ATQLLRZTUGXNHG-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 218.32, ALogP 4.46, HBA 2, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): O=c1oc(-c2cccc3ccccc23)cc2ccccc12
InChIKey: MLBULWNZNFKVRF-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3ccccc3c(=O)o2)cc1
InChIKey: FDFPICMLMJIYNM-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis
Measurement: IC50 = 93800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccccc1C1CC(=O)c2ccccc2O1
InChIKey: VNQPBONHYBMYHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.38, ALogP 5, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccc(C2CC(=O)c3ccccc3O2)c1
InChIKey: JCJPXMQOAWBSNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.38, ALogP 5, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc(C2CC(=O)c3ccccc3O2)cc1
InChIKey: QIZOOAIDPINZAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.38, ALogP 5, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC(=O)Nc1ccccc1
InChIKey: TUGHRGUMQAZDCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 389.41, ALogP 5.01, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): COc1cc(C2CC(=O)c3ccccc3O2)ccc1OC(=O)Nc1ccccc1
InChIKey: INFHDULGTGOLKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.41, ALogP 5.01, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): COc1cc(C2CC(=O)c3ccccc3O2)cc(OC)c1OC(=O)Nc1ccccc1
InChIKey: AFOWILONQHSNER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 419.43, ALogP 5.02, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1
InChIKey: YDWXSDVWDOHIBJ-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67