lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: LOFVUPFIGBAWCL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 441.45, ALogP 6.87, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCOc2ccccc21
InChIKey: QZHSNXPJBHKISL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.4, ALogP 5.76, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2O1
InChIKey: XFIAOQQYXCGDIW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.45, ALogP 6.54, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: LUAFYSGRSJFMFG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.44, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CC2)c2ccccc21
InChIKey: DINOSKMIZHXYDP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.44, ALogP 6.41, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCC2)c2ccccc21
InChIKey: KVIUSCYDZGOMCR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 453.46, ALogP 6.8, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCCC2)c2ccccc21
InChIKey: VLVYGPOBUIHHAE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 467.49, ALogP 7.19, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc3cc(-c4ccc5c(c4)CCNC5=O)ccc3n2)N1
InChIKey: WBTDTXTWQXSVJK-ODLFYWEKSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.46, ALogP 3.17, HBA 4, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CCCN2CCCC2)C3=O)s1
InChIKey: BULLHPVZOFBBFN-CPNJWEJPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.61, ALogP 3.2, HBA 5, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): CC1c2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C(=O)N1C
InChIKey: VLKCCKQSDNGREY-RIYZIHGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 369.47, ALogP 2.91, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3)s1
InChIKey: XXTPQXRNEBZSIX-WUXMJOGZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.42, ALogP 2, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CN1Cc2ccc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)cc2C1=O
InChIKey: XVKZCQFWQOMPMC-NTUHNPAUSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.44, ALogP 2.35, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CCNC3=O)s1
InChIKey: KARLPBXTDWJLAV-MDWZMJQESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 355.44, ALogP 2.05, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIKey: HEIJTLZVXICOOS-MDWZMJQESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.44, ALogP 2.05, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CN1CCc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: BZKSFSAWSGWLHN-NTEUORMPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 369.47, ALogP 2.39, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CN1CCc2ccc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)cc2C1=O
InChIKey: WXYPDWGVOKDYRP-NTEUORMPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.47, ALogP 2.39, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CC(=O)c1cn(C)c2ccc(-c3ccc(/C=C4\NC(=S)NC4=O)s3)cc12
InChIKey: VVYKIXXMXONAEM-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.48, ALogP 3.45, HBA 5, HBD 2, PSA 63.13, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)CNC4=O)s2)N1
InChIKey: FUYOHNLRYMIVCL-WUXMJOGZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.35, ALogP 1.84, HBA 4, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cc(-c2ccc3c(c2)CNC3=O)cs1
InChIKey: AMTZZDGWXSGTKT-ACAGNQJTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.42, ALogP 2, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cc1
InChIKey: DMOKLNGUZZPCAJ-VIZOYTHASA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.39, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: WETPEKZWYOKXSE-CHHVJCJISA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.39, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cn1
InChIKey: ASABPQJSRGUBJG-MKMNVTDBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.38, ALogP 1.34, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@H](O)CO
InChIKey: SFKPJILZOMUVFB-SFGWALBWSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 428.59, ALogP 4.52, HBA 5, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(CO)CO
InChIKey: FMQLRTFZDROBJI-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.62, ALogP 4.76, HBA 5, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCN
InChIKey: PEBUTBPJNCANFC-WIYYLYMNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.58, ALogP 5.12, HBA 4, HBD 1, PSA 52.32, QED 0.66
Compound (SMILES): Cc1sc(C(=O)NCc2ccc(OCCO)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: ALJDIWOHGISZTH-SJLPKXTDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.65, HBA 4, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): COc1cc(OCCO)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: OVWGQPJDVSWPDG-VQIMIIECSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 3.66, HBA 5, HBD 2, PSA 67.79, QED 0.74
Compound (SMILES): Cc1sc(C(=O)CCc2ccc(OCCO)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: YHHSIONBACSDEW-YLJYHZDGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 370.51, ALogP 4.54, HBA 4, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1cc(OCCO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: DKBBGBRLXWNOHV-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 400.54, ALogP 4.55, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): Cc1sc(C(=O)CCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: AARLLBMOTZFNIP-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.96, ALogP 5.19, HBA 4, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cc(OCCO)cc(OC)c1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: QNUZJSWZRAWSCZ-VGOFRKELSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.57, ALogP 4.56, HBA 6, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): Cc1cc(OCCO)cc(C)c1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: VGGPMFIMQJSCIM-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.57, ALogP 5.16, HBA 4, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
InChIKey: DHNROHLTOMTHLE-IIBYNOLFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.54, ALogP 4.55, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
InChIKey: FWYNMEPMLJULGR-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.54, ALogP 4.85, HBA 4, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Cc1sc(C(=O)CCc2ccc(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: AYUVQBYXBMAVRT-FOIQADDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.96, ALogP 5.19, HBA 4, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(OC)c1OCCO
InChIKey: KIXRTBHYSNXMFM-IIBYNOLFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.57, ALogP 4.56, HBA 6, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1ccccc1CCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: MRGXRXVIOQLXSI-AUUYWEPGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 324.42, ALogP 3.77, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: MKBAUJYTCYEOLK-CXAGYDPISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.41, ALogP 3.25, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): COc1ccccc1CCC(=O)n1cc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: IXUKCJHLUMZJNR-FOIQADDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.44, ALogP 4.37, HBA 3, HBD 0, PSA 31.23, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)C1=NN(C)C2C1C[C@@H]1[C@H]2C1(C)C
InChIKey: BFQCYACBPDLSOS-PTSUJKEJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 327.43, ALogP 2.27, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): COc1ccccc1CNC(=O)c1[nH]c(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: HPTWJIKXWQZXOH-RHSMWYFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 3.56, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: UQKFMYNAWZIXRR-RHSMWYFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.48, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c1OC
InChIKey: XRGVDPCVXWRNCM-RHSMWYFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(OC)c1
InChIKey: SXWIMVAWPJAILW-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c1
InChIKey: LEVHNHDKFUIBQQ-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: YDJSMBUXIVDGDF-RDTXWAMCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cc(OCC(=O)O)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: CPBGSJVQZNCPOA-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 3.75, HBA 5, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2OCCO)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: YWBLDLYIZHCUOL-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.65, HBA 4, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): Cc1sc(C(=O)NCc2cccc(OCCO)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: QZPHFQWZZYZMHP-SJLPKXTDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.65, HBA 4, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cc(F)ccc2F)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: VOPPTSSZEHYATR-HWRORLEJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.36, ALogP 4.12, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(SC)nnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ATDQDQLMBRWASH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.49, ALogP 3.34, HBA 7, HBD 0, PSA 82.04, QED 0.62
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: ODAPOIHAXWDMLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.91, ALogP 3.98, HBA 6, HBD 0, PSA 72.81, QED 0.63
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: BFZUEWTTWCIRBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.45, ALogP 3.47, HBA 6, HBD 0, PSA 72.81, QED 0.65
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C)cc2)n1
InChIKey: PKNUPUGKNKCISE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.49, ALogP 3.64, HBA 6, HBD 0, PSA 72.81, QED 0.65
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)n1
InChIKey: BBTYLLKCHFAWIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.46, ALogP 3.33, HBA 6, HBD 0, PSA 72.81, QED 0.67
Compound (SMILES): CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MGUCVXNORXBADA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.55, ALogP 2.89, HBA 4, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CON(C)C(=O)C(=O)Nc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: WRYFLJIALXTXNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.49, ALogP 3.19, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): O=C(NCCCc1ccccc1)C(=O)NOCc1ccccc1
InChIKey: FABQVQNXTIDFNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 1.98, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): O=C(NOCc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XKWVXBLZYCTTCW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.32, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)C(=O)NOCc1ccccc1
InChIKey: QHSMGIMXVFFMNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.44, ALogP 2.57, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(NOCc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: KGPGVLQFAZZODB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.41, ALogP 2.18, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(NOc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: VMMNANUQRPTTJW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 2.04, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CONC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: ZAOXUBPMWFTDPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.45, ALogP 1.96, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C(NOCc1ccc([N+](=O)[O-])cc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PUOIVAYVMZWDRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.08, HBA 5, HBD 2, PSA 110.57, QED 0.47
Compound (SMILES): O=C(NOCc1ccc(Cl)cc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: GMYORTDIDIUWDP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.86, ALogP 2.83, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(NOCCc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: FXMDDTAUXXXIJW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.44, ALogP 2.22, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): O=C(NOCCCc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: TVQMHJXMIWQUGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.47, ALogP 2.61, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CN(OCc1ccccc1)C(=O)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NDOGBWWYTRXQFZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.44, ALogP 2.52, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CON(C)C(=O)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PTYUSOKRGXYJCX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C(NOC1CCCCO1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UUSPLPZDXJXIRD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 1.5, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=C(CNC1C2CC3CC(C2)CC1C3)NOCc1ccccc1
InChIKey: NGQAMCZTCMXKFT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 2.65, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CONC(=O)C(=O)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CSXDFQYOQHILTK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.46, ALogP 2.14, HBA 4, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CC(C)(C)ONC(=O)C(=O)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: WPZSXEOSHJOVKN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.55, ALogP 3.3, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): CON(C)C(=O)C(=O)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CPYXGFFJLOTOSJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.49, ALogP 2.48, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: YOUFNMPEIKPQPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.52, ALogP 2.5, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=C(NOC1CCCCO1)C(=O)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OTUYOKHSBFVGRR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 3.03, HBA 5, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): CON(C)C(=O)C(=O)Nc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: VEJQRFGTGZEBGN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.52, ALogP 2.87, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CON(C)C(=O)C(=O)N(C)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LOQOGNHVALJWKW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.52, ALogP 3.21, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): CONC(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LHAGWMYHEOQUKH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 400.48, ALogP 2.07, HBA 4, HBD 4, PSA 108.56, QED 0.45
Compound (SMILES): CC(C)(C)ONC(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GGDLHBYZONMZCB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.56, ALogP 3.24, HBA 4, HBD 4, PSA 108.56, QED 0.41
Compound (SMILES): CON(C)C(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KJIBQRRNKJYAQJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.51, ALogP 2.41, HBA 4, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JKQUIROPWVMPLO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 428.53, ALogP 2.44, HBA 4, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): O=C(NCc1ccc(NC(=O)C(=O)NOC2CCCCO2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: QAGIMPKIQOQUOC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Sf9 cells using CMNPC as substrate assessed as release of 6-methoxy-2-naphthaldehyde preincubated for 10 mins before substrate addition measured after 10 mins by fluorometer analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.57, ALogP 2.97, HBA 5, HBD 4, PSA 117.79, QED 0.38
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C[C@H](Cn3cc(-c4ccccc4)nn3)O[C@@H]1C)C2=O
InChIKey: RHGXPWJMJQUARQ-GDBMZVCRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of 6His-tagged human recombinant IDO1 expressed in Escherichia coli EC 539 using L-tryptophan as substrate after 1 hr by plate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.45, ALogP 3.51, HBA 7, HBD 0, PSA 83.31, QED 0.65
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: PKUDLMDWOHMCHC-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.37, ALogP 0.63, HBA 7, HBD 3, PSA 123.05, QED 0.76
Compound (SMILES): Nc1cccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: CXGNKWVDMVOVTL-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.38, ALogP 1.24, HBA 6, HBD 3, PSA 110.16, QED 0.79
Compound (SMILES): Nc1ccc(Oc2ccccc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: ITEIREYZTCHMHP-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.47, ALogP 3.03, HBA 7, HBD 3, PSA 119.39, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccccn2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: KYSZTDYOKABQLB-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1ccc(-c2cccnc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: VNHNIGCSETXKQL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccncc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: BBACLPBEICBLTD-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1nccc(-c2ccc(N)c(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)n2)n1
InChIKey: SOVGWUJZYLFKDZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.47, ALogP 1.28, HBA 9, HBD 4, PSA 161.96, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc(N)c(C(=O)Nc2cnccc2N2CCC[C@H](N)C2)n1
InChIKey: NHSQXBFITOTDBX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.5, ALogP 2.91, HBA 7, HBD 3, PSA 119.39, QED 0.58
Compound (SMILES): Nc1ccc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: QYEZWOQHLCHEFN-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.47, ALogP 3.92, HBA 6, HBD 3, PSA 110.16, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccccc2Cl)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: JCWUIMPQKHQJKS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 3, PSA 110.16, QED 0.59