lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of heterologously expressed human Cytochrome P450 2C9 at 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-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 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-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 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-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 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from I-FABP
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity utilizing cloned receptor binding assays by using [125 I]HEAT as radioligand to the human Alpha-1A adrenergic receptor (n >= 2)
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 1 (VEGFR-1) expressed in baculovirus
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
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 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
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 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224F mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5HT3A I190V receptor mutant expressed in Xenopus oocyte by two-electrode voltage patch method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-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 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 by stopped-flow CO2 hydration assay
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-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 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4687 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of heterologously expressed human Cytochrome P450 19A1 at 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-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 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-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 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity utilizing cloned receptor binding assays by using [125 I]HEAT as radioligand to the human Alpha-1B adrenergic receptor (n >= 2)
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
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 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
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 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at mouse 5HT3A Y143F receptor mutant expressed in Xenopus oocyte by two-electrode voltage patch method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-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 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 by stopped-flow CO2 hydration assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-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 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of heterologously expressed human Cytochrome P450 2D6 at 10 uM
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-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 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 5070.89 nM (pChEMBL 5.289999961853027)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-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 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51