lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 5300.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8199.9 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-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 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-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 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 9299.9 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha receptor assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FFEPTJHAPRPKOB-DOTOQJQBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.81, ALogP 2.61, HBA 3, HBD 4, PSA 102.42, QED 0.53
Compound (SMILES): CNC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: JEVXXXLVYNUVNO-FUHWJXTLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.85, ALogP 2.27, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccc(F)cc1)c1cccnc1
InChIKey: LLZFQJVYUKYVCB-FMQZQXMHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 299.35, ALogP 4.3, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1Br
InChIKey: GQLNUJZEZUHJCP-OVCLIPMQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.25, ALogP 4.92, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: VZMLZXVJAXRPBG-MFOYZWKCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.25, ALogP 4.92, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21
InChIKey: DGOYBDKTDDCUDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.32, ALogP 1.83, HBA 6, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)NCC
InChIKey: CBUSOBMIUISEJC-QYZOEREBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.56, ALogP 1.51, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC
InChIKey: CBUSOBMIUISEJC-FHWLQOOXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 404.56, ALogP 1.51, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Clc1cnc(Nc2ccccn2)s1
InChIKey: JJZLTUWEYURFJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 211.68, ALogP 2.94, HBA 4, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): Cc1cnc(Nc2ccccn2)s1
InChIKey: AQCPEGWJJANDHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 191.26, ALogP 2.59, HBA 4, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccccn2)s1
InChIKey: DJUPCZRMXNBXKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 202.24, ALogP 2.15, HBA 5, HBD 1, PSA 61.6, QED 0.81
Compound (SMILES): COc1cc(OC)cc(Oc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: RNXKKASQCMYWCJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)CC1(CC2)CN=CN1
InChIKey: NRGOCGDSGZTYDK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 200.28, ALogP 1.85, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIKey: QJBZDBLBQWFTPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.08, ALogP 3.9, HBA 2, HBD 1, PSA 58.93, QED 0.65
Compound (SMILES): O=C(O)CC/C=C(\c1ccccc1)c1cccnc1
InChIKey: KZNQAVSWJQUGFG-OQLLNIDSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 253.3, ALogP 3.38, HBA 2, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): O=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: XKBPHTUNGWWCLP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.34, ALogP 1.92, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): CNC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CN(C)CC2
InChIKey: SCZNNLLAHVLZMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 548.09, ALogP 2.2, HBA 7, HBD 1, PSA 102.92, QED 0.54
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NCC(N)=O)sc2C1
InChIKey: HUPJLHISIYNDCX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 591.12, ALogP 1.05, HBA 8, HBD 2, PSA 146.01, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NCC(=O)N3CCOCC3)sc2C1
InChIKey: GVXHMMYLTXLYHC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 661.21, ALogP 1.43, HBA 9, HBD 1, PSA 132.46, QED 0.42
Compound (SMILES): O=C(O)CCCCCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: XIYFMEOWONPLQF-CJLVFECKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.49, ALogP 6.11, HBA 2, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C(O)CCCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: JUQQBSODJNVOJH-XSFVSMFZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 323.44, ALogP 5.33, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)CCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: PLCQPSFTCFRVIQ-CPNJWEJPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 309.41, ALogP 4.94, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): O=P(O)(O)C(O)(CCNCCc1ccccc1)P(=O)(O)O
InChIKey: QQJDSVWRQXAWEY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 885.12 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.22, ALogP 0.21, HBA 4, HBD 6, PSA 147.32, QED 0.29
Compound (SMILES): COc1ccc(Nc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: PPOIGSDSVMYNSD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: GITRKILOUAEMSZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.35, ALogP 3.46, HBA 7, HBD 0, PSA 71.93, QED 0.68
Compound (SMILES): c1ccc(-c2cnc(Nc3cccnc3)s2)cc1
InChIKey: UJAUYVIPBCEGLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): c1ccc(-c2cnc(Nc3ccncc3)s2)cc1
InChIKey: LQEZWMJBNUFLCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): c1ccc(Nc2ncc(-c3ccccc3)s2)cc1
InChIKey: FGYUQHIEMYSQMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 252.34, ALogP 4.55, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Brc1cnc(Nc2ccccn2)s1
InChIKey: WZNOXZQMWMMJMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 256.13, ALogP 3.04, HBA 4, HBD 1, PSA 37.81, QED 0.9
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: DWUSURHKYCHINY-AWEZNQCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.47, ALogP 0.48, HBA 4, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: UFUPFFNOYSIKIT-BWAGFHJFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511.58, ALogP 2.21, HBA 6, HBD 4, PSA 150.9, QED 0.3
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PCOGTOLPOHQMSX-PMOQBDJRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 525.6, ALogP 2.3, HBA 7, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CO[C@H](C)CN1CC[C@@]2(C)c3ccccc3C[C@@H]1C2(C)C
InChIKey: RLCBDWAUAICANB-BJZITVGISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 42350 nM (pChEMBL 4.369999885559082)
Descriptors: MW 287.45, ALogP 3.64, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CO[C@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C
InChIKey: OYOSCGNGSBDVQJ-XLQHLMKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(O)CCCCCC(c1ccccc1)c1cccnc1
InChIKey: NCHXDXPFIGADRC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 283.37, ALogP 4.25, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): O=C(O)CCCCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: OILGTIRDDCJSRB-RCCKNPSSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.46, ALogP 5.72, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cc(C(F)(F)F)ccc2S[C@@H]1c1ccccc1
InChIKey: GNENXOHUEGOGNT-DHIUTWEWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 460.52, ALogP 6.01, HBA 5, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): COc1ccc([C@H]2Sc3ccccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1
InChIKey: SNGKMEGHOVULOS-DNQXCXABSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.55, ALogP 5, HBA 6, HBD 0, PSA 43.7, QED 0.54
Compound (SMILES): CCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JYPJOIKYJVVNGV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.45, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): COc1cc2nccc(Oc3ccccc3OC)c2cc1OC
InChIKey: ZTLZYKICAWTOKI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.34, ALogP 4.05, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COc1cccc(Oc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: SORFICSDHDADIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.34, ALogP 4.05, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1
InChIKey: GBYWCVLXEHHOFE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.34, ALogP 4.05, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUCTXSBTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cccc(Cl)c2S[C@@H]1c1ccccc1
InChIKey: JGXAGHYDVHPDLO-FGZHOGPDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.97, ALogP 5.64, HBA 5, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(O)ccc2C[C@H]1C
InChIKey: NOFGLLGUWQPVGG-CXAGYDPISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of [3H]NPA to striatal Dopamine receptor D2
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(I)cc1)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: VEUHCSMDWHNLGC-QGICKFDUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.48, ALogP 6.46, HBA 3, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: VGXUJXXKBNEKRI-CEJNIXRPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.47, ALogP 4.87, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2ccccc2S[C@@H]1c1ccccc1
InChIKey: KCEKMNJYZIZWOQ-DHIUTWEWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate.
Measurement: IC50 = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.52, ALogP 4.99, HBA 5, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): C[N+]1(C)CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1.[I-]
InChIKey: DDQMRZIQAHLZTI-UHFFFAOYSA-M
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 506.07, ALogP 3.23, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc4ncccc34)C2=O)cc1
InChIKey: BRCCXAUQKZKZAB-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 3.25, HBA 6, HBD 1, PSA 86.84, QED 0.52
Compound (SMILES): CN(CCCOc1ccccc1)CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: NLEBYIQAXOLPMG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 246.04 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.3, ALogP 1.17, HBA 5, HBD 5, PSA 147.76, QED 0.27
Compound (SMILES): CCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: SJAPBLIGKOKZLV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 72.11 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.3, ALogP 1.17, HBA 5, HBD 5, PSA 147.76, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: WNIBZUXGBCCRGR-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 605.72, ALogP 3.68, HBA 7, HBD 5, PSA 194.53, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GDZVMDRTIMYAIH-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 591.69, ALogP 3.29, HBA 7, HBD 5, PSA 194.53, QED 0.14
Compound (SMILES): Nc1[nH]nc2ccc(C(=O)N[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIKey: JRWNGSOUJJAUPR-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.61, ALogP 3.57, HBA 6, HBD 5, PSA 173.06, QED 0.21
Compound (SMILES): Nc1nc(O)c2nc(COC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cnc2n1
InChIKey: CSPXVGUFACQACL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 405.3, ALogP 2.25, HBA 10, HBD 2, PSA 148.83, QED 0.63
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccc2c(c1)OCO2
InChIKey: CYUMKTIXQHGAKU-SOFYXZRVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.36, ALogP 3.89, HBA 4, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): C=C1C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1
InChIKey: ZCWJOLNRFYBZJQ-GTSVPISWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 284.44, ALogP 5.07, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCN2CCNCC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: OAOZPXOXMVMQBZ-NDEPHWFRSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.09, ALogP 2.96, HBA 7, HBD 1, PSA 80.43, QED 0.43
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)C(C)C)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LOAHCDOOWRXUSA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 733.91, ALogP 7.37, HBA 9, HBD 1, PSA 140.56, QED 0.11
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)CC(=O)Sc1c(C(C)C)cccc1C(C)C
InChIKey: PPPXCYRSBHZJOJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.72, ALogP 7.24, HBA 4, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: IGNBUHFDTGWPPZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 567.95, ALogP 10.2, HBA 4, HBD 1, PSA 63.24, QED 0.13
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N(C)C)sc2C1
InChIKey: GGTXGRWUWSFTKQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.12, ALogP 2.54, HBA 7, HBD 0, PSA 94.13, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NCc3ccccc3)sc2C1
InChIKey: HLKFOKYRDAMWPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 624.19, ALogP 3.77, HBA 7, HBD 1, PSA 102.92, QED 0.35
Compound (SMILES): O=C(O)CCCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: WSPYFANRPUFZCC-LDADJPATSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.38, ALogP 4.55, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(O)CCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: LGQXDYPRBCGYPV-MHWRWJLKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.33, ALogP 3.77, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CC(C)(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: VORHMCUVEZJITN-LDADJPATSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.41, ALogP 4.79, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CSCc1cnc2nc(N)nc(O)c2n1
InChIKey: VQBOEKOXSNJGBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 223.26, ALogP 0.57, HBA 7, HBD 2, PSA 97.81, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YDAKKQICDQDIOC-WQQNLHNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 505.75, ALogP 6.41, HBA 4, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccn3)C2=O)cc1
InChIKey: SXHQWPNCWHXRFZ-IBGZPJMESA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 372.43, ALogP 2.09, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccc3)C2=O)cc1
InChIKey: JXSRHAPARDTOCD-NRFANRHFSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 371.44, ALogP 2.7, HBA 5, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccc(Cl)cc2)c2ccccc2)n1
InChIKey: WOFIITSYXYFVIE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.07, ALogP 6.77, HBA 5, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)CC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: VANKVEOHNBGNLX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.65, ALogP 5.3, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(O)CC(c1ccccc1)c1ccccc1
InChIKey: VRMBKNZANICQEN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.6, ALogP 6.85, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): CCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIKey: VJZFFUMYGQUPGF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.56, ALogP 6.16, HBA 3, HBD 1, PSA 55.4, QED 0.31
Compound (SMILES): Nc1nc(N)c2c(n1)NCC(COC(=O)CCc1ccc(C(=O)c3ccccc3)cc1)N2
InChIKey: WODFQUPEKIJREU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 432.48, ALogP 2.25, HBA 9, HBD 4, PSA 145.25, QED 0.33
Compound (SMILES): CCCCCCCC1CC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIKey: SGCKZCSGHFPYCB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.56, ALogP 6.16, HBA 3, HBD 1, PSA 55.4, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1
InChIKey: FNTQXASNMYZUHY-HBEKHWMPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 529.72, ALogP 3.66, HBA 6, HBD 3, PSA 100.13, QED 0.48