lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.22, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey: LLEJIEBFSOEYIV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor ionotropic kainate 1 (GluR5) expressed in Sf 9 insect cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Agonist activity at rat recombinant GluR4 flip isomer expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 9974.2 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)N)c1
InChIKey: WJAJPNHVVFWKKL-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 211.26, ALogP 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-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 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3317.3 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25466 nM (pChEMBL 4.590000152587891)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (noncompetitive inhibition type)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.7, ALogP 2.25, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 9413 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.22, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey: LLEJIEBFSOEYIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 2930.9 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant full-length human HDAC10 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined towards cloned Ionotropic glutamate receptor ionotropic kainate 6 (GluR6) expressed in Sf 9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Agonist activity at rat recombinant GluR5(Q) RNA-edited isoform expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)N)c1
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-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 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-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 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 821.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP low binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 80410 nM (pChEMBL 4.090000152587891)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 233.7, ALogP 2.25, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human recombinant 5HT7 receptor expressed in CHOK1 cells assessed as inhibition of serotonon-induced increase in cAMP levels by HTRF assay relative to untreated control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human OATP1B3-mediated [3H]CCK-8 after 5 mins by Dixon plot method
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.22, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey: LLEJIEBFSOEYIV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P23818
Assay: Effective concentration of compound was determined for electrophysiological properties on Ionotropic glutamate receptor AMPA 1 using rat cortical slice model in Xenopus laevis oocytes
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Agonist activity at rat recombinant GluR6(Q) RNA-edited isoform expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)N)c1
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-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 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74