lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1
InChIKey: UDFPKNSWSYBIHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIKey: NJTQENWDJVHUOX-GXDHUFHOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 331.46, ALogP 4.16, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
InChIKey: MURRAGMMNAYLNA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.27
Compound (SMILES): C/N=C(/NC#N)NCCSCc1csc(NC(=N)N)n1
InChIKey: YDDXVAXDYKBWDX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.43, ALogP 0.33, HBA 6, HBD 5, PSA 135, QED 0.17
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant for binding to SH2 domain of Growth factor receptor bound protein 2, Grb2
Measurement: Kd = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.18, ALogP 1.13, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as histamine-induced contractions
Measurement: Kd = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIKey: OLXZPDWKRNYJJZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: LGQCVMYAEFTEFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc2c(C(=O)O)cc(=O)oc2c1
InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): COc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIKey: ZEKAXIFHLIITGV-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 234.21, ALogP 1.43, HBA 4, HBD 1, PSA 76.74, QED 0.81
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound was tested for its binding affinity towards Dopamine receptor D2 by displacing [3H]5-HT radioligand in rat cerebral cortex
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3
InChIKey: OSNLZQMWBCDMGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 389.54, ALogP 4.21, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UUPNFNCKGJOLQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.89, ALogP 4.78, HBA 4, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 > 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1
InChIKey: AGVNHDNTFYHZNL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC1CCCN(CCC(C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(C2CCCCC2)CC1)CCC3
InChIKey: WSHBWAIJJCWATC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor was determined using [3H]5-CT as radioligand
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 395.59, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChIKey: FVLVBPDQNARYJU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 247.73, ALogP 2.5, HBA 3, HBD 1, PSA 61.77, QED 0.47
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Inhibitory effect was measured for [3H]GABA-uptake from rat synaptosomal membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: UPZHUDFDXXFEKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from from 5-HT7 receptor in rat hypothalamus membranes by Cheng-Prusoff equation analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.54, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): C[C@H](NC(c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: XXZGNAZRWCBSBK-WFVOFKTRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 454.22, ALogP 3.33, HBA 6, HBD 5, PSA 135.8, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: YVWGGGGMRDLOGA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 350.53, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.82
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIKey: VKRAXSZEDRWLAG-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 402.34, ALogP 3.67, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-IWIISZHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards delta-opioid receptor in rat forebrain membrane using [3H]DPDPE
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1603
Compound (SMILES): CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1
InChIKey: AEZZPAQOEUQNBB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 2.57, HBA 4, HBD 1, PSA 62.77, QED 0.89
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against LTD4-induced contraction of guinea pig ileum at 10 uM concentration
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M2 in rat cerebral cortical membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey: NFWKVWVWBFBAOV-MISYRCLQSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.44, ALogP 4.9, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): COc1ccc(CCCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: JKIMMHVNXRAOAO-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 331.41, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.58
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 13459.1 nM (pChEMBL 4.869999885559082)
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: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293T cells assessed as inhibition of AITC-induced current by whole cell patch clamp analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
InChIKey: DYVIFGMZZBTHOZ-KSSFIOAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.41, ALogP 2.45, HBA 5, HBD 4, PSA 81.95, QED 0.57
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.45, ALogP 1.85, HBA 5, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: RXBWRFDZXRAEJT-SZNOJMITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity against HIV-1 111B strain in protease
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 708.9, ALogP 4.44, HBA 8, HBD 4, PSA 145.78, QED 0.15
Compound (SMILES): O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
InChIKey: VXMYWVMXSWJFCV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.27, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.86
Compound (SMILES): Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: HHANRCOSJKTYRJ-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.37, ALogP 1.55, HBA 5, HBD 4, PSA 87.74, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: PWAMRQBZIMSSPD-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 616.76, ALogP 2.07, HBA 7, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO
InChIKey: ZAAPYHDKFLKBSV-SJORKVTESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate binding to PK-C
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.48, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.38
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: Agonist activity at RARgamma (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
InChIKey: PVUVQUOENNZKFE-GUYCJALGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 317.39, ALogP 2.06, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1
InChIKey: WQRHGJVXZGJYHH-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.59, ALogP 3.31, HBA 7, HBD 4, PSA 120.78, QED 0.24
Compound (SMILES): NCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CC(=O)O)c1
InChIKey: LUIPVVRVNKNJEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards Kai-2 using [3]H-kainate as the radioligand
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 359.3, ALogP -0.07, HBA 8, HBD 3, PSA 166.25, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1Cl
InChIKey: PHUZRHFDAGBSJI-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cccc(Cl)c1
InChIKey: QEQLUORAGYDGGJ-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=S(=O)(CCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: RLSSPMNVYVVRQN-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.62, ALogP 3.34, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: OGAPWTSXSDAFMO-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.52, ALogP 2.11, HBA 6, HBD 4, PSA 107.89, QED 0.42
Compound (SMILES): CCCCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: PSQPNBVYTLBESR-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.57, ALogP 2.9, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: KTYABWSAGQKAPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.26, ALogP 0.47, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VRJJALQQBINJCH-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.52, ALogP 2.12, HBA 6, HBD 4, PSA 107.89, QED 0.4
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-YJBOKZPZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: ISFISVRENUICCC-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.56, ALogP 2.77, HBA 7, HBD 4, PSA 117.12, QED 0.3
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: KXJOGQVGIGUXDY-AATRIKPKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation for RAR gamma receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 334.46, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Br)cc1
InChIKey: VMAXOLZYDATUED-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.43, ALogP 3.53, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21
InChIKey: ONWXFZVXNOZZFR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity towards cloned human GluR7 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 546.42, ALogP 2.81, HBA 8, HBD 4, PSA 181.36, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: IELHNLYIXCIEEO-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.56, ALogP 3.07, HBA 6, HBD 4, PSA 107.89, QED 0.33
Compound (SMILES): Oc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QCKDOONRRZRSPO-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 303.36, ALogP 1.67, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(I)cc1
InChIKey: ZNTDIRUBXSTBGJ-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.43, ALogP 3.37, HBA 6, HBD 4, PSA 107.89, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)cc1
InChIKey: KAALXKXXWZCFLC-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.98, ALogP 3.42, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)C1CCCCC1
InChIKey: DKBGRCOZDURJQJ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.59, ALogP 3.04, HBA 6, HBD 4, PSA 107.89, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(CSCc2ccc(-c3ccc(CSCc4ccc(CN(C)C)o4)cc3)cc2)o1
InChIKey: RVVWDYHZWLAHCI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.76, ALogP 7.53, HBA 6, HBD 0, PSA 32.76, QED 0.18
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: OVYGDFDMZNYEGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 592.74, ALogP 5.5, HBA 12, HBD 2, PSA 143.1, QED 0.11
Compound (SMILES): Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: PYACADUHDHRESY-LSYYVWMOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity was evaluated against human plasmin
Measurement: Ki > 86000 nM (pChEMBL 4.065999984741211)
Descriptors: MW 569.7, ALogP 3.3, HBA 7, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1
InChIKey: HDZVSJZZDJPNAH-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.6, ALogP 3.92, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): Cc1onc(C(=O)O)c1CC(N)C(=O)O
InChIKey: JDNMYUBSFDGCSX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Agonist activity at rat recombinant GluA1 receptor flop isoform expressed in Xenopus oocytes
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 214.18, ALogP -0.36, HBA 5, HBD 3, PSA 126.65, QED 0.62
Compound (SMILES): O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WYQUFJJNTIGKQS-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.59, ALogP 2.95, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: MYTVLVZQXNODTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 466.76, ALogP 6.89, HBA 6, HBD 0, PSA 32.76, QED 0.22
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: CXCLGAYJHZTVLS-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.56, ALogP 2.91, HBA 6, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 8.734 nM (pChEMBL 8.0600004196167)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: KOKQDIGRUUTJDV-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.54, ALogP 2.77, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: KBGPQSGWIQJEJK-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
InChIKey: BKKRKDDJCRFGHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.67, ALogP 5.86, HBA 6, HBD 0, PSA 32.76, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HLCLMDDEANIVDC-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 511.43, ALogP 4.07, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: JJVGJJTZRCYZIV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.48, ALogP 3.22, HBA 5, HBD 4, PSA 90.82, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: ZRDXAEKCZXNZEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.68, ALogP 5.72, HBA 6, HBD 0, PSA 32.76, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: CINOACUWPXQJTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.73, ALogP 6.5, HBA 6, HBD 0, PSA 32.76, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: GCIMHFJQKQXNFG-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]iodocyanopindolol as the radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.41, ALogP 1.92, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1
InChIKey: LPWXASFIPNYFQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.69, ALogP 3.18, HBA 8, HBD 2, PSA 92.97, QED 0.18
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: BUPFBXCQRDPWSF-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1
InChIKey: ARSAQZQCCQIFRU-XKZIYDEJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.69, ALogP 3.42, HBA 10, HBD 2, PSA 99.96, QED 0.19
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1
InChIKey: BFYPXOUNPUWUNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.57, ALogP 4.16, HBA 6, HBD 0, PSA 32.76, QED 0.55
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: MEUQWHZOUDZXHH-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.47, ALogP 3.52, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: QLQLZILPUSPCNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.62, ALogP 4.94, HBA 6, HBD 0, PSA 32.76, QED 0.45
Compound (SMILES): OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O
InChIKey: XHSQDZXAVJRBMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
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), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.27, ALogP 2.48, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: NOWQNKKWTMXZLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 438.7, ALogP 6.11, HBA 6, HBD 0, PSA 32.76, QED 0.29
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Activity at human GABAA alpha-1-beta-2-gamma-2S327 receptor in HEK293 cells expressing as-PKCepsilon cells assessed as evoked current response by whole cell patch clamp method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: DCTRPSAPKPORBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to Muscarinic acetylcholine receptor M1 of mouse cerebral cortex
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 410.65, ALogP 5.33, HBA 6, HBD 0, PSA 32.76, QED 0.39
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: MCYSYVGXDRTALC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against brain Cannabinoid receptor 1 using [3H]CP-55940 as radioligand at 1.1 nM concentration
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.48, ALogP 4.36, HBA 4, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: FRGRDUPCTIFEFM-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.72, ALogP 4.89, HBA 8, HBD 5, PSA 146.22, QED 0.14
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1ccccc1
InChIKey: IYSYLWYGCWTJSG-XFXZXTDPSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in isomero-hydrolase activity using all-trans-[3H]-retinol by normal phase HPLC with flow scintillation analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 177.25, ALogP 2.41, HBA 1, HBD 0, PSA 26.07, QED 0.28