lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor Y118A mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding constant for JAK2(Kin.Dom.2/JH1 - catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 7298.1 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-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 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human recombinant adrenergic alpha2A receptor expressed in Sf9 cells
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-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 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of Daunorubicin uptake (Daunorubicin: 0.6 uM) in membrane vesicles from GLC4/ADR cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-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 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-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 = 5083.7 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-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 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-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 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-from cocaine site of dopamine transporter
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.77, ALogP 2.81, HBA 6, HBD 0, PSA 71.06, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-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 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 4.532 nM (pChEMBL 8.34000015258789)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: KNHUKKLJHYUCFP-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 242.7, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(O)cc1
InChIKey: RZVAJINKPMORJF-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 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.28, ALogP 3.4, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(O)cc1
InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 1.57, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPa,b by NMR binding assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1
InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChIKey: ADIMAYPTOBDMTL-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 286.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-MFOYZWKCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.42, ALogP 4.37, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: IDKAXRLETRCXKS-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 297.14, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding constant for CAMKK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-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 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor R194H mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding constant for JAK3(Kin.Dom.2/JH1 - catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 3916.2 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-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 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Inverse agonist activity at mouse histamine H3 receptor overexpressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-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 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: The compound was evaluated for agonist to competitive inhibition of radioligand ([3H]- CPP ) at Ionotropic Excitatory Amino acid receptors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of His-tagged Cdc25A expressed in the Escherichia coli BL21(DE3) using p-nitrophenyl phosphate as substrate for 80 mins by spectrophotometry
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (PMEA: 1 uM) in MRP4-expressing HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-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 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-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 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-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 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha by GST pull down assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-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 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: KNHUKKLJHYUCFP-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 242.7, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(O)cc1
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZPAKPRAICRBAOD-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 254.28, ALogP 3.4, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(O)cc1
InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 166.18, ALogP 1.57, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-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
Measurement: Ki = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1
InChIKey: CPJSUEIXXCENMM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChIKey: ADIMAYPTOBDMTL-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 286.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for the displacement of [ 1251] Substance P from hNK1 receptor in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 11B (SINGLE PROTEIN), Homo sapiens
UniProt: P21127
Assay: Binding constant for CDC2L1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor Y198A mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding constant for JNK3 kinase domain
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-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 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of 3-([1,1,1-3H]methyl)-2-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone from mouse histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-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 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane vesicles from Mrp2-expressing Sf9 cells
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-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 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-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 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decrease in GTPgammaS level
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77