lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta-C1A domain
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Binding constant for SGK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by FRET based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: VCYDEUCPMLCHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Extracellular signal-regulated kinase 2 (Erk2)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: RUJUSCZEDDAGAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 7 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Dissociation constant for enzyme-inhibitor-substrate complex of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta-C1B domain
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Average Binding Constant for JNK3; NA=Not Active at 10 uM
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C eta C1a domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta-C1B domain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Displacement of [3H]PDBu from protein kinase C eta-C1B domain
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Binding constant for IKK-epsilon kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory constant against MLCK
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition constant using benzylamine as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: VCYDEUCPMLCHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-HT1F receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of c-Jun N-terminal kinase 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from protein kinase C Theta-C1B domain
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Average Binding Constant for EPHA7; NA=Not Active at 10 uM
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C eta C1b domain
Measurement: Ki = 119.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from protein kinase C Theta-C1B domain
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from protein kinase C Theta-C1B domain
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding constant for INSRR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat Adenosine A3 receptor from CHO cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human PKBalpha expressed in SF9 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by ULight-GS (Ser641/pSer657) peptide substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Mast/stem cell growth factor receptor (c-Kit kinase)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Average Binding Constant for EPHB1; NA=Not Active at 10 uM
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C theta C1b domain
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding constant for PLK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Agonist activity at mouse TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of rat ROCK2 expressed in Sf9 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Insulin receptor kinase-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 kinase
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Average Binding Constant for MKNK2; NA=Not Active at 10 uM
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Binding constant for DAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of His-tagged human MSK1 expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Average Binding Constant for JNK2; NA=Not Active at 10 uM
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Binding constant for SRPK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of His-tagged human S6K1 expressed in Escherichia coli
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Average Binding Constant for EPHA8; NA=Not Active at 10 uM
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Binding constant for NEK6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Average Binding Constant for EPHA3; NA=Not Active at 10 uM
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Binding constant for EIF2AK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GST-tagged PKB/Akt1 incubated for 5 mins before eNOS substrate and ATP addition measured after 30 mins by kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Effective concentration of compound against glycogen synthase kinase-3 in HEK293 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(M351T); NA=Not Active at 10 uM
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Binding constant for RSK4(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66