lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA in human MIAPaCa2 cells measured after 4 days by sulforhodamine B assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor Phe3:04Ser(phe119) mutant expressed in african green monkey COS7 cells assessed as inhibition of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor Phe3:04Ser(phe119) mutant expressed in african green monkey COS7 cells assessed as stimulation of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human Growth hormone secretagogue receptor type 1 using competitive binding assay with radiolabeled [35S]-MK-0677 expressed as IC50
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 3314.85
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: TBD: TBD
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-SCSAIBSYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.31, ALogP 1.71, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: MPZVHKLZCUEJFO-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 275.31, ALogP 2.02, HBA 3, HBD 3, PSA 83.22, QED 0.8
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Displacement of radioligand from human cloned 5HT1F receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: Solute carrier family 22 member 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RLM2
Assay: TP_TRANSPORTER: inhibition of Salicylate uptake in Oat2-expressing LLC PK1 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: STVPNNWNBWFITL-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit gain of function mutant in human GIST882 cells measured after 4 days by sulforhodamine B assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor Gln3:05Ala(Gln120) mutant expressed in african green monkey COS7 cells assessed as inhibition of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor Ile4:20Ala(Ile178) mutant expressed in african green monkey COS7 cells assessed as stimulation of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3314.85
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-SCSAIBSYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 245.31, ALogP 1.71, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-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 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human cloned 5HT2A receptor
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 490 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-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 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-glucose by fluorescence assay
Measurement: IC50 = 40340 nM (pChEMBL 4.389999866485596)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) autophosphorylation using [gamma32P]ATP measured after 30 mins by acrylamide gel electrophoresis
Measurement: EC50 = 942.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor Ser3:08Ala(Ser123) mutant expressed in african green monkey COS7 cells assessed as inhibition of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor Gln3:05Ala(Gln120) mutant expressed in african green monkey COS7 cells assessed as stimulation of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3314.85
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-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 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of radioligand from human cloned 5HT2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-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 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in OATP-C-expressing HEK293 cells
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 520 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: TP_TRANSPORTER: inhibition of PGF2alpha uptake in PGT-expressing HeLa cells
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
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 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-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 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA (unknown origin) autophosphorylation using [gamma32P]ATP measured after 30 mins by acrylamide gel electrophoresis
Measurement: EC50 = 680.24 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38