lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 14689.9 nM (pChEMBL 4.829999923706055)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT4 radioligand binding (ligand: [3H] GR-113808)
Measurement: Ki = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 6220.1 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 17814 nM (pChEMBL 4.75)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 17001 nM (pChEMBL 4.769999980926514)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 8271 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: IC50 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of Adefovir uptake in OAT1-expressing CHO cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: Ki = 8927 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and measured for 2 mins by spectrophotometric method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 assessed as compound hydrolysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell membrane vesicles assessed as reduction in ATP-dependent [3H]-taurocholic acid uptake preincubated for 30 mins prior to [3H]-taurocholic acid addition by liquid scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged ATIC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in THF formation using 10-CHOTHF as substrate by spectrophotometric method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP in human hepatocytes assessed as reduction in biliary excretion of [3H]-taurocholate in cell lysates after 15 mins by liquid scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR-TS in presence of NADPH by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in insect cells using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-taurocholic acid uptake in to vesicles preincubated for 5 mins followed by ATP/AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) incubated for 2 to 5 mins by absorbance based analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cysteine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49589
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 = 60780 nM (pChEMBL 4.21999979019165)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Arylacetamide deacetylase (SINGLE PROTEIN), Homo sapiens
UniProt: P22760
Assay: Inhibition of AADAC in human kidney microsome
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Arylacetamide deacetylase (SINGLE PROTEIN), Homo sapiens
UniProt: P22760
Assay: Inhibition of AADAC in human jejunum microsome
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 490.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1113.9 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 4518 nM (pChEMBL 5.340000152587891)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-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 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29