lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of [1-beta-3H]androstenedione to [1beta-3H]estrone after 20 mins by liquid scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human D204A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human D204N mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human D204E mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate assessed as estrone formation at 10 uM after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human D208A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity to aromatase (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human E209A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human E209D mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against wild type strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]-MRS2279 as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human E209Q mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist 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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human E209R mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R212A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R285A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R287A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R287K mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R287Q mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R287E mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human D289A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human C296A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y203A (EL2) mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human D300A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration required for the activation of human R301A mutant strain P2Y1 receptors expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration to activate wild-type P2Y1 receptor expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration to activate human Y203A (EL2) mutant strain P2Y1 receptor expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration to activate human Y203F mutant strain P2Y1 receptor expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Effective concentration to activate human Y273A mutant strain P2Y1 receptor expressed in COS-7 cells for the accumulation of inositol phosphate
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y203F mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist 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 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y273A mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]-MRS2279 as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y273F mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y306A mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by dual-excitation spectrofluorimetric analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2MesADP from recombinant human P2Y12 transfected in HEK cell membrane assessed as inhibition constant
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His6-tagged recombinant human CDK2/cyclin E expressed in baculovirus infected Sf21 cells using histone H1 as substrate in the presence of gamma-32P-ATP by scintillation counter analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-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 = 25272.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 259.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-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 = 9691.4 nM (pChEMBL 5.010000228881836)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1842.6 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-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 = 7606.1 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-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 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-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 = 20890.6 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78