lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 3958.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 = 15874.5 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 = 6328.8 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-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 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 5.398 nM (pChEMBL 8.270000457763672)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIKey: YBKVFRWWSSDFHO-IGNZVWTISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 438.44, ALogP 3.28, HBA 6, HBD 0, PSA 113.3, QED 0.4
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-FGCOXFRFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YTRZAWRAPFBEQT-VEXUSMLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 552.65, ALogP 5.56, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VZYZUCSJVPOQDE-VEXUSMLFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.65, ALogP 6.44, HBA 7, HBD 2, PSA 123.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: LBKFBCRXNHVDOJ-ZWKOTPCHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 564.57, ALogP 4.93, HBA 8, HBD 3, PSA 152.1, QED 0.28
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc2c1
InChIKey: JDKMZILZEJPWTA-VWLOTQADSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIKey: XZVYWLVYUAQEIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S binding at CB1 receptor in presence of 10 uM WIN-55212-2
Measurement: EC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)O
InChIKey: BUOFCYNMGVUTSM-DEOSSOPVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 491.57, ALogP 4.47, HBA 4, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WETYFBSRFBUFCI-KSMSDSDGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 5 receptor expressed in CHO cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIKey: PXPWUAKZNLIXJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 450.47, ALogP 3.72, HBA 5, HBD 3, PSA 125.71, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)OC(Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: AQMZQDJVQGMOQG-NFBCFJMWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 545.61, ALogP 3.08, HBA 8, HBD 3, PSA 152.52, QED 0.36
Compound (SMILES): CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIKey: OUFIZXDVAUZHEC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1
InChIKey: MRFZKAWUCKFKJV-FNPAZFQPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 607.24, ALogP 5.34, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CC2N)CC1
InChIKey: XLDGDUSCVKLZIR-QMJLEDSTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 621.27, ALogP 5.21, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCc3ccccc3[C@@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OLUZHXLYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@@]2(C)N)CC1
InChIKey: NMZQXNVSJCWFFD-PCJZJSDKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC3R expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 635.29, ALogP 5.91, HBA 4, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WPMCUSYCPMBJCW-FXAGJUNHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 5 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 607.15, ALogP 5.63, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)N21
InChIKey: FOMUTDWPOSXQRQ-SOUVJXGZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 2.09, HBA 5, HBD 0, PSA 93.95, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: CKQUVPQLAGYFMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 440.03, ALogP 4.58, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)OCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: APFIDENWRMYFTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.56, ALogP 4.5, HBA 4, HBD 2, PSA 67.76, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccccn1
InChIKey: FTMVKLBMILBPTA-XZOQPEGZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 573.62, ALogP 5.87, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
InChIKey: MCTBHWIGQYRUBZ-PZJWPPBQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 579.65, ALogP 5.93, HBA 8, HBD 2, PSA 115.21, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)NCc1ccno1
InChIKey: XVOFWCZHBSJNKQ-XZOQPEGZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 577.6, ALogP 5.14, HBA 8, HBD 2, PSA 128.35, QED 0.29
Compound (SMILES): COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12
InChIKey: CXYSWVJGECIJOF-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VVDNYBNRSBCUTQ-FGCOXFRFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 520.63, ALogP 5.04, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KRBLLEUQYHGADE-IEZKXTBUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 548.68, ALogP 5.82, HBA 7, HBD 2, PSA 123.42, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: MXMYAJGUHMTMNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.59, ALogP 4.03, HBA 4, HBD 3, PSA 82, QED 0.28
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 7 expressed in HEK 293 cells using the radioligand [3H]5-CT
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 7 expressed in HEK 293 cells using the radioligand [3H]5-CT
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(CO/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: QWNIDKSUBWBWIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.57, ALogP 4.36, HBA 4, HBD 2, PSA 67.76, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIKey: UZDXVIXXGVGNFG-MCIONIFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.38, ALogP 2.12, HBA 6, HBD 0, PSA 113.3, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OJDZSJEKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: KXZLSPLTNDGSNP-LEWJYISDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: IBVYZTXPOAZNHM-PZJWPPBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CN1CCN(c2ccc(C(F)(F)F)cc2)C1=O)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: ADKVCJPUSODNCK-VQTJNVASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 580.61, ALogP 4.58, HBA 6, HBD 3, PSA 136.73, QED 0.33
Compound (SMILES): O=C(O)CSC1=CC(=O)c2ccccc2C1=O
InChIKey: JSXVNSXLESSQMA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 248.26, ALogP 1.77, HBA 4, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): CC(Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12)C(=O)O
InChIKey: BRRSHCMZHWWBNJ-KKFPZRRJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 580.62, ALogP 4.59, HBA 7, HBD 4, PSA 172.24, QED 0.2
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3c(Cl)cccc23)nnc1-c1ccc2ccccc2n1
InChIKey: IAQRYTGTYQRUQR-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity against human sst1 receptor at a dose of 10 uM
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: VLQGURFNWDTOFC-HAQLSYKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 7 expressed in HEK 293 cells using the radioligand [3H]5-CT
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)oc12
InChIKey: MAGGVGMLDUAYRI-DEOSSOPVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccccc1Oc1ccccc1
InChIKey: IPICCBCPDIMCHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)NCc1cccnc1
InChIKey: MYHNQSMNCJFCQY-FCHUYYIVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 539.61, ALogP 4.4, HBA 8, HBD 2, PSA 136.31, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: TVIVIPOVWYABKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.59, ALogP 3.84, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity against human sst1 receptor at a dose of 10 uM
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2cccc(COc3ccccc3)n2)cc1C(=O)NO
InChIKey: PDVUDIVBEVJJEB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full-length human recombinant HDAC11
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.04, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2C)c2ccccc21
InChIKey: YBIPNGRKUAVSBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S binding at CB1 receptor in presence of 10 uM WIN-55212-2
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
InChIKey: IXXKXSFSQVTOKQ-ZWKOTPCHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 583.56, ALogP 4.05, HBA 9, HBD 2, PSA 152.96, QED 0.37
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2nc(O)n(C3CCCC3)c2c1
InChIKey: JHHHZYZPKIPNPQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 306.37, ALogP 3.73, HBA 5, HBD 1, PSA 66.77, QED 0.78
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C#N)cc3N21
InChIKey: AAELFMMXNFMCCW-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 213.28, ALogP 1.28, HBA 3, HBD 1, PSA 39.06, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: SFFSHOXUMJRJBD-NOZJJQNGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 245.33, ALogP 1.37, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCCC3)[nH]2)cc1
InChIKey: YDYCGADXGCIRTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.42, ALogP 4.18, HBA 5, HBD 3, PSA 78.52, QED 0.63
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: DSGBMMNDXFQXBM-MDZDMXLPSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: EC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 364.53, ALogP 6.25, HBA 2, HBD 2, PSA 49.69, QED 0.18
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity against human sst1 receptor at a dose of 10 uM
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): Cc1ccc2c(c1C)N1[C@H](CNC[C@H]1C)C2
InChIKey: NGNJCNYNDBMXSG-MFKMUULPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 216.33, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Cn1cnc2c(NC3CCCCC3)nc(Nc3ccccc3)nc21
InChIKey: ZLDPIMAJOWKRLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.42, ALogP 3.85, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC(F)(F)P(=O)(O)O
InChIKey: YGXPAGSHLFJKFV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 5.85, HBA 1, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CC4CCC3C4)c2[nH]1
InChIKey: TYCRGJHWMDJLCO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 405.51, ALogP 3.53, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): CCCCCCCCCCCCOP(=O)(O)O
InChIKey: TVACALAUIQMRDF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.32, ALogP 4.02, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOP(=O)(O)O
InChIKey: KRIXEEBVZRZHOS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 294.37, ALogP 4.8, HBA 2, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CCCCCCCCCCOP(O)(O)=S
InChIKey: ISIPUCJUDOMIDU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 254.33, ALogP 3.35, HBA 2, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOP(O)(O)=S
InChIKey: ISWBBUXCFWZBKC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 282.39, ALogP 4.13, HBA 2, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO
InChIKey: YMDYQWDQLZFIQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.31, ALogP 1.44, HBA 5, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(Cl)ccc2c1N1CCNC[C@@H]1C2
InChIKey: PRMDFIDXMNQOIN-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 222.72, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: GSVJXYKZMGNFFX-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 202.3, ALogP 1.72, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc2)oc2cc(O)cc(O)c12
InChIKey: NNPGECDACGBKDH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human cloned sPLA2-10 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
InChIKey: IRNVMUQZQDLZAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 V617F mutant (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)cc3N21
InChIKey: YKTTWLUBVRMVLB-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 256.27, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccc(Cl)cc23)nnc1-c1ccc2ccccc2n1
InChIKey: JZSSOKLDWIJDBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst2 receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): c1ccc(Sc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: NFXCEGOWTIZWIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.44, ALogP 4.2, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)O
InChIKey: BVQJQTMSTANITJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity for Lysophosphatidic acid receptor 2 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.37, ALogP 4.87, HBA 1, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): Cc1cccc2c1N1[C@@H](CNC[C@H]1C)C2
InChIKey: OTCYUUXMBOVVSQ-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 202.3, ALogP 1.72, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): Cn1cnc2c(NC3CCCCCC3)nc(Nc3ccccc3)nc21
InChIKey: HXXOYJATCRBRHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 336.44, ALogP 4.24, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): CC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: FSJUVXSBVQARLY-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 264.3, ALogP 3.79, HBA 2, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: UNBFYEIEMBSWCK-AATRIKPKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): CN(C)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: ADHPIOBOQMGIPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.46, ALogP 3.91, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: WIHXFYRABDDREX-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.37, ALogP 3.91, HBA 2, HBD 2, PSA 49.69, QED 0.34
Compound (SMILES): Cc1ccc2c(c1C)N1[C@@H](CNC[C@H]1C)C2
InChIKey: NGNJCNYNDBMXSG-ZWNOBZJWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 216.33, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: JIUMNBPJJCCLAG-AATRIKPKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 308.42, ALogP 4.69, HBA 2, HBD 2, PSA 49.69, QED 0.29
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cncn4)c3)n2)c1
InChIKey: QGAMKOCDVQJIEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.88, ALogP 4.03, HBA 8, HBD 2, PSA 93.44, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)N1CCNCC1C2
InChIKey: UONHLVCQYSKINY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 208.69, ALogP 1.67, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for Farnesoid X Receptor (FXR)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCCCCCCCCCOP(=O)(O)O
InChIKey: SCIGVHCNNXTQDB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 238.26, ALogP 3.24, HBA 2, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: RTIAXUYLACAMGU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.78, ALogP 3.89, HBA 5, HBD 3, PSA 87.6, QED 0.65
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-KCJUWKMLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): CC/C=C/CCCCCCCCCCOP(=O)(O)O
InChIKey: VKPRWVOYFUXFAT-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3