lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SBHRHKVHBGHDKA-MFABWLECSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 547.8, ALogP 7.13, HBA 5, HBD 0, PSA 68.95, QED 0.11
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: Inhibition of binding of [3H]oxotremorine M to Muscarinic acetylcholine receptor M1 in rat cerebral cortical membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha 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): c1ccc2nc(CCCCN3CCc4c([nH]c5ccccc45)C3)ccc2c1
InChIKey: WKXZOEAHOWJCTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine receptor D2 of rat striatum labeled with [3H]-spiperone was determined
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 355.49, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.51
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)C(C)(C)NC(=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: BXGXJEMEYIJXSW-QGLCVQHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]DAMGO
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1631.06
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: WTJYDHGHZDHLQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.65, ALogP 4.74, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: ABULGJVJGNYVCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.59, ALogP 4.34, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): c1ccc2nc(CCN3CCc4c([nH]c5ccccc45)C3)ccc2c1
InChIKey: CJBOQCANXATUMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine receptor D2 of rat striatum labeled with [3H]-spiperone was determined
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.43, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: CROWRBZZDULADT-ZNBLAKOKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 634.95, ALogP 8.34, HBA 6, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-]
InChIKey: HWEAOYMQYLERQA-AIHXPYQNSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 655.97, ALogP 9.15, HBA 6, HBD 0, PSA 68.95, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(=O)c1ccccc1.[Cl-]
InChIKey: BNBMJJSMZNFFEX-RUKDTIIFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 722, ALogP 8.75, HBA 6, HBD 1, PSA 109.13, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: CROWRBZZDULADT-VMXYRSAXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 634.95, ALogP 8.34, HBA 6, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-]
InChIKey: WXUXFDGELAUHCE-OZBLHQGLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 698.99, ALogP 8.86, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(C)=O.[Cl-]
InChIKey: LGJPAHLIEMKKRM-SWIBWIMJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 659.93, ALogP 7.46, HBA 6, HBD 1, PSA 109.13, QED 0.09
Compound (SMILES): COc1ccc(CCCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: JKIMMHVNXRAOAO-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: WFJOWZSLSGNVSS-XBPPRYKJSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 563.87, ALogP 7.85, HBA 5, HBD 0, PSA 59.72, QED 0.11
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: Antagonist activity at TRPA1 (unknown origin) expressed in HEK293T cells assessed as inhibition of agonist induced channel current by whole-cell patch clamp analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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-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 = 15 nM (pChEMBL 7.820000171661377)
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: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 > 42657.95 nM (pChEMBL 4.369999885559082)
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 rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 ROD protease expressed from Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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-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 302.37, ALogP 1.55, HBA 5, HBD 4, PSA 87.74, QED 0.44
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCc1ccncc1)CC3
InChIKey: RZPOTXDVVTUINK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine receptor D2 of rat striatum labeled with [3H]-spiperone was determined
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.43, ALogP 3.94, HBA 2, HBD 1, PSA 31.92, QED 0.72
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 HIV-1 Protease was determined
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 [20-3H]phorbol-12,13-dibutyrate(PDBU) binding to purified PK-C alpha
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta (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): COc1ccc(CC[C@@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-QAPCUYQASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for agonist activity against cloned human beta-2 adrenergic receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
InChIKey: PVUVQUOENNZKFE-GUYCJALGSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 317.39, ALogP 2.06, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): COc1ccc(CC[C@@H](C)NC[C@@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-CRAIPNDOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for agonist activity against cloned human beta-2 adrenergic receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.44, ALogP 2.75, HBA 5, HBD 3, PSA 70.95, QED 0.62
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: Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Agonist activity against cloned human beta-1 adrenergic receptor as percent activation of adenyl cyclase activity at a concentration of 1000 nM
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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-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=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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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-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 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-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 = 100 nM (pChEMBL 7)
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-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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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-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 408.52, ALogP 2.12, HBA 6, HBD 4, PSA 107.89, QED 0.4
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C1CO1
InChIKey: GXVXXETYXSPSOA-FTVDGDNDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 602.73, ALogP 2.24, HBA 6, HBD 3, PSA 137.21, QED 0.27
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIKey: WVPSCZBMYQIZMS-QNRWOPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The inhibitory concentration was evaluated for viral strains HIV-2 ROD using a HIV protease HPLC based assay. 
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 618.84, ALogP 4.71, HBA 7, HBD 3, PSA 103.79, QED 0.27
Compound (SMILES): COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FVXAAPNMRWHMJD-YJBOKZPZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
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-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 = 140 nM (pChEMBL 6.849999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta 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: Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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-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 = 150 nM (pChEMBL 6.820000171661377)
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-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 = 900 nM (pChEMBL 6.050000190734863)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
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: Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 592.74, ALogP 5.5, HBA 12, HBD 2, PSA 143.1, QED 0.11
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1CCC(=O)NO
InChIKey: HVWJGMCMKAILER-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase activity
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 272.3, ALogP 1.69, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cn1c(CC(=O)NO)ccc1C(=O)c1ccccc1
InChIKey: RIHOQSBOUWQCDO-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 258.28, ALogP 1.3, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2ccccc21
InChIKey: YVTVBCWQHDDTGB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.29, ALogP 2.64, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: PYACADUHDHRESY-LSYYVWMOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity was evaluated against human trypsin
Measurement: Ki = 25180 nM (pChEMBL 4.599999904632568)
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: Antagonist 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-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.6, ALogP 3.92, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): Cn1cc(C(=O)c2ccc3ccccc3c2)cc1/C=C/C(=O)NO
InChIKey: LPNBODJGOBHLOI-CMDGGOBGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 320.35, ALogP 2.93, HBA 4, HBD 2, PSA 71.33, QED 0.34
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 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-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 = 110 nM (pChEMBL 6.960000038146973)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-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 = 60 nM (pChEMBL 7.21999979019165)
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: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full length HDAC11 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
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-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 = 180 nM (pChEMBL 6.75)
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-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 = 830 nM (pChEMBL 6.079999923706055)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.67, ALogP 5.86, HBA 6, HBD 0, PSA 32.76, QED 0.35
Compound (SMILES): NCc1ccc(F)cc1
InChIKey: IIFVWLUQBAIPMJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 125.15, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cn1cc(C(=O)C2CC2c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: RLJXQVYXDDGCDN-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.35, ALogP 2.53, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)c2cccc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: SATKHECYBIEDEL-MDZDMXLPSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.35, ALogP 2.93, HBA 4, HBD 2, PSA 71.33, QED 0.34
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-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 > 10000 nM (pChEMBL 5)
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-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 = 6.7 nM (pChEMBL 8.170000076293945)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.68, ALogP 5.72, HBA 6, HBD 0, PSA 32.76, QED 0.34
Compound (SMILES): Cn1cc(C(=O)C2(c3ccccc3)CC2)cc1/C=C/C(=O)NO
InChIKey: CMPQYJJZBCZENU-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.35, ALogP 2.46, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: CINOACUWPXQJTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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-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 = 25 nM (pChEMBL 7.599999904632568)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.69, ALogP 3.18, HBA 8, HBD 2, PSA 92.97, QED 0.18
Compound (SMILES): Cn1cc(C(=O)/C=C/c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: QXMYMOLEKLSCOU-FIFLTTCUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.33, ALogP 2.44, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: UFQOXIMRSMFQRI-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibitory activity against mouse Histone deacetylase 1 (HDAC1)
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: BUPFBXCQRDPWSF-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Binding affinity towards HDAC1 (Histone deacetylase 1) in mouse A20 cells, expressed as binding constant (pKi)
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(C(=O)CCCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: CQJNNEIXHTVPMV-OUKQBFOZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.42, ALogP 3.53, HBA 4, HBD 2, PSA 71.33, QED 0.24
Compound (SMILES): C/C(=C\c1cc(C(=O)c2ccccc2)cn1C)C(=O)NO
InChIKey: ZCXZTUFFFXGDAQ-DHZHZOJOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.31, ALogP 2.16, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)CCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: QNIOUMVBOGKRQV-VAWYXSNFSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 3.14, HBA 4, HBD 2, PSA 71.33, QED 0.26
Compound (SMILES): CCCCCCCc1cc(O)cc(O)n1
InChIKey: KWUKYRBGQDBGCJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.04677 nM (pChEMBL 10.329999923706055)
Descriptors: MW 209.29, ALogP 3.01, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1
InChIKey: ARSAQZQCCQIFRU-XKZIYDEJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.69, ALogP 3.42, HBA 10, HBD 2, PSA 99.96, QED 0.19
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1C=C(C(=O)NO)C(=O)NO
InChIKey: KNABBMZWRHWVHI-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.34, ALogP 0.84, HBA 6, HBD 4, PSA 120.66, QED 0.15
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.57, ALogP 4.16, HBA 6, HBD 0, PSA 32.76, QED 0.55
Compound (SMILES): CCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
InChIKey: TWUWFRLZDWDJLT-VZCOUXDVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol-12,13-dibutyrate (PDBU) binding to protein kinase C (alpha)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.51, ALogP 4.46, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: MEUQWHZOUDZXHH-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 = 3155 nM (pChEMBL 5.5)
Descriptors: MW 378.47, ALogP 3.52, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): Cn1cc(C(=O)CCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: APFBSDVZADNWPQ-CSKARUKUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 298.34, ALogP 2.36, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: QLQLZILPUSPCNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.62, ALogP 4.94, HBA 6, HBD 0, PSA 32.76, QED 0.45
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1CC(=O)NO
InChIKey: ZCYQIKNHENWQEO-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 258.28, ALogP 1.3, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cn1cc(C(=O)CCCCCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: NPHRTICBZVXKMK-CCEZHUSRSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.48, ALogP 4.31, HBA 4, HBD 2, PSA 71.33, QED 0.2
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C=C/NO
InChIKey: OZTNTVHINKGNED-NXZHAISVSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 282.34, ALogP 2.96, HBA 4, HBD 2, PSA 54.26, QED 0.49
Compound (SMILES): Cn1cc(C(=O)/C=C/c2ccccc2)cc1/C=C/C=C/C(=O)NO
InChIKey: HSZPSZCNKYSQOY-PWYHJGTOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3, HBA 4, HBD 2, PSA 71.33, QED 0.28
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1/C=C/C=C/C(=O)NO
InChIKey: RYZSWVQRZPTAFG-NXZHAISVSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.33, ALogP 2.33, HBA 4, HBD 2, PSA 71.33, QED 0.29
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1CCC(=O)NO
InChIKey: FHYWNNRXUYEFOZ-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.33, ALogP 1.89, HBA 4, HBD 2, PSA 71.33, QED 0.48
Compound (SMILES): Cn1cc(C(=O)CCCCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: WZNNDRSEZHZWDK-BUHFOSPRSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.45, ALogP 3.92, HBA 4, HBD 2, PSA 71.33, QED 0.22
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity of compound was determined against Glutamate receptor (KA2) using cell membranes prepared from HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 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): Cn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)NO)C(=O)NO
InChIKey: POQITYXUSHWSAW-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.31, ALogP 0.65, HBA 6, HBD 4, PSA 120.66, QED 0.16
Compound (SMILES): C/C(=C\c1cc(C(=O)Cc2ccccc2)cn1C)C(=O)NO
InChIKey: ARRLTHBEMWDSBH-XYOKQWHBSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.34, ALogP 2.36, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): NCc1ccccc1
InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 107.16, ALogP 1.15, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: NOWQNKKWTMXZLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.7, ALogP 6.11, HBA 6, HBD 0, PSA 32.76, QED 0.29
Compound (SMILES): Cn1c(CC(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: WPLGTJJGXHANAW-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.3, ALogP 1.5, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63