lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity at CXCR1 in human PMN cells assessed as inhibition of CXCL8-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-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 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Ubiquitin-associated and SH3 domain-containing protein B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF42
Assay: Inhibition of human STS-1 HP domain (369 to 636 residues) phosphatase activity expressed in Escherichia coli BL21 (DE3) using DiFMUP as substrate preincubated for 20 mins followed by substrate addition by fluorescence based spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMN cells assessed as inhibition of CXCL8-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Ubiquitin-associated and SH3 domain-containing protein B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF42
Assay: Competitive inhibition of human STS-1 HP domain (369 to 636 residues) phosphatase activity expressed in Escherichia coli BL21 (DE3) using pNPP as substrate assessed as inhibition constant preincubated for 20 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  33910 nM (pChEMBL 4.46999979019165)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at CCR2 in mouse spleen cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Ubiquitin-associated and SH3 domain-containing protein B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF42
Assay: Competitive inhibition of human STS-1 HP domain (369 to 636 residues) phosphatase activity expressed in Escherichia coli BL21 (DE3) using DiFMUP as substrate assessed as inhibition constant preincubated for 20 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2584 nM (pChEMBL 5.590000152587891)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O55193
Assay: Antagonist activity at CCR2 in rat spleen cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-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 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-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 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78