lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of MMP17 catalytic domain
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-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 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-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 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-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 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: IC50 = 4133 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist 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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3) in fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-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  3990 nM (pChEMBL 5.39900016784668)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 (MMP-7) in fluorimetric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 117.06 nM (pChEMBL 6.929999828338623)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (MMP-8) in fluorimetric assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-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 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human NR13 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-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 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33