lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: WEVNWEYCEGALHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 421.54, ALogP 3.43, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: YWYAWJIMMUVLHJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: ACWZYKDWMZIKGW-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.44, ALogP 3.8, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): COc1ccc(CC2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AHPUAWGODYYARD-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.47, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: IISVEMRUXSLANN-WXGKZINCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-WUKJGCQFSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: XAMKLIVWXRZDBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 433.55, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: DFUGESMXMUMLJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 468, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIKey: PULIYQUBGWSFJQ-NWGPWHLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-GHXDPTCOSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: DYDXQFMZRXHIRY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibitory activity against aminopeptidase M
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cl.[NH-]c1c[n+](N2CCOCC2)no1
InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1.[Br-]
InChIKey: WKJTWYIBRAQLPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 609.24, ALogP 6.46, HBA 5, HBD 3, PSA 92.35, QED 0.1
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1.[Br-].[Br-]
InChIKey: MWFBVEHVHMLHIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 753.47, ALogP 7.71, HBA 6, HBD 3, PSA 101.58, QED 0.05
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.[Br-].[Br-].[Br-]
InChIKey: RULGRBGTDBOOBZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 897.71, ALogP 8.97, HBA 7, HBD 3, PSA 110.81, QED 0.03
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[I-]
InChIKey: HKJKCPKPSSVUHY-GRTNUQQKSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): C[N+](C)(C)C[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: ATAVXNXZRACOBD-XUFGBYFOSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.52, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S+]1[O-]
InChIKey: DAXFFIHSDRDSKA-KIWYXKPISA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-FVGYRXGTSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XGLRKMGBEOEUSM-WUXKFAKNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 853.96, ALogP 0.96, HBA 10, HBD 9, PSA 300.63, QED 0.04
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIKey: LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M1 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 589.71, ALogP 4.32, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): C[N+]1(C)CCCC1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-NJBVFQRPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-CHEOKKHZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-JHKFYDNRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-VSQDCZAJSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-YNDBEVAQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Reuptake inhibitory activity against NE transporter
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck kinase autophosphorylation in Jurkat cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
InChIKey: KCLIFHPTVWHVGF-GUTACTQSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- DA reuptake into rat striatal synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.42, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cl.NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: GRNINAGHVYRWAO-HLRBRJAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- DA reuptake into rat striatal synaptosomes
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: In vitro activity against human Plasma kallikrein.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: BISDZXSPECCJOM-MOGJOVFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- DA reuptake into rat striatal synaptosomes
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 263.38, ALogP 2.68, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1.Cl
InChIKey: HBOXPGCKZVUQOF-ZVWHLABXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- DA reuptake into rat striatal synaptosomes
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 207.32, ALogP 2.14, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): COc1ccc([C@H](CN(C)C)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: NTMVOPDZLWZAQO-APTPAJQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- DA reuptake into rat striatal synaptosomes
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.44, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: CQGQFKBWLUBQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M5 expressed in A9 L cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.62, ALogP 5.1, HBA 7, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
InChIKey: MQAQKHCMPMBWIS-UKOKCHKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
InChIKey: BPTVMTODGGFNIG-KUGOCAJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- DA reuptake into rat striatal synaptosomes
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Janus kinase 1
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Concentration required to inhibit the enzyme cathepsin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-SBSPUUFOSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D3 expressed in Chinese hamster ovary cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]DA uptake in rat brain tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UURYSRCSQNHZBX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.77, ALogP 6.95, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-YCBFMBTMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
InChIKey: RXHXXXJOMBRUHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.55, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl
InChIKey: LUICBGOOMRHDJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.68, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: KAFXCXGMNHARKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR2 expressed in CHO cells assessed as inhibition of human MCP1-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2.Cl
InChIKey: SYIKSULLXOWBFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.64, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: YWYAWJIMMUVLHJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: ACWZYKDWMZIKGW-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.44, ALogP 3.8, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): COc1ccc(CC2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AHPUAWGODYYARD-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.47, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: IISVEMRUXSLANN-WXGKZINCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-WUKJGCQFSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIKey: PULIYQUBGWSFJQ-NWGPWHLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-GHXDPTCOSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: DYDXQFMZRXHIRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cl.[NH-]c1c[n+](N2CCOCC2)no1
InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S+]1[O-]
InChIKey: DAXFFIHSDRDSKA-KIWYXKPISA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIKey: LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 by scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 589.71, ALogP 4.32, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-NJBVFQRPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-CHEOKKHZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-JHKFYDNRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-VSQDCZAJSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: In vitro activity against human Activated protein C
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit the enzyme chymotrypsin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-SBSPUUFOSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D4.4 expressed in Chinese hamster ovary cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 4824 nM (pChEMBL 5.320000171661377)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UURYSRCSQNHZBX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.77, ALogP 6.95, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: KAFXCXGMNHARKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.59, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin E/CDK2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: YWYAWJIMMUVLHJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: ACWZYKDWMZIKGW-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.44, ALogP 3.8, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): COc1ccc(CC2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AHPUAWGODYYARD-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 527.47, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: IISVEMRUXSLANN-WXGKZINCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-WUKJGCQFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIKey: PULIYQUBGWSFJQ-NWGPWHLASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-GHXDPTCOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9782.88 nM (pChEMBL 5.010000228881836)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 15101.4 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cl.[NH-]c1c[n+](N2CCOCC2)no1
InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIKey: LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 589.71, ALogP 4.32, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-NJBVFQRPSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-CHEOKKHZSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-JHKFYDNRSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-VSQDCZAJSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: In vitro activity against human factor IXa
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35