lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2cccn2)c1
InChIKey: CFJACVINOIHLBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.94, ALogP 4.65, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cccc(N)n1
InChIKey: KTDVKFMENGTWHG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.96, ALogP 4.91, HBA 8, HBD 2, PSA 130.99, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: XKTQCKJBHIYQOG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 510.04 nM (pChEMBL 6.289999961853027)
Descriptors: MW 492.46, ALogP 4.21, HBA 9, HBD 1, PSA 122.79, QED 0.43
Compound (SMILES): CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: FEWDSGYBQURRBA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 510.04 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.56, ALogP 5.63, HBA 7, HBD 1, PSA 86.11, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1ccn[nH]1
InChIKey: DAFFKFHRIQPXOB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 510.04 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.91, ALogP 4.79, HBA 7, HBD 2, PSA 120.76, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIKey: TWHCXLRVWPBWEH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.9, ALogP 4.92, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: QAYQVTMHUMLSNG-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARbeta (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.61, ALogP 5.19, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHBHBSKAIYFQLC-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.59, ALogP 3.23, HBA 8, HBD 1, PSA 114.59, QED 0.38
Compound (SMILES): CCc1nc2ccn(CC(=O)OCc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: KTJFAFPWSZEFRR-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 571.64, ALogP 4.89, HBA 9, HBD 1, PSA 120.58, QED 0.26
Compound (SMILES): CCc1nc2ccn(CC(=O)O)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: CSGHOMXVYIMAHV-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.52, ALogP 3.23, HBA 8, HBD 2, PSA 131.58, QED 0.38
Compound (SMILES): CCc1nc2ccn(CC(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: BRVNNIGOENBZSY-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.59, ALogP 4.8, HBA 7, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): CCc1nc2ccn(CC3CCCCC3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: APNCHNPXBSTDKE-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 519.65, ALogP 5.72, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3F)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: BBYUTVUIMAGYDW-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 531.6, ALogP 5.33, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: RTDOCGJRLLGHRA-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 527.63, ALogP 5.5, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3C#N)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: NBDDZFPMRAAKFW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.62, ALogP 5.06, HBA 8, HBD 1, PSA 118.07, QED 0.32
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HCESEAYWJXZRBP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 581.6, ALogP 6.21, HBA 7, HBD 1, PSA 94.28, QED 0.25
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3OC(F)(F)F)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HSLSRQGULQKHNQ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.6, ALogP 6.09, HBA 8, HBD 1, PSA 103.51, QED 0.24
Compound (SMILES): CCc1nc2ccn(Cc3cccc(F)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: JLNFWGWIKOBDNT-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.6, ALogP 5.33, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3cccc(C)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: LUULXVDREBHUFH-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 527.63, ALogP 5.5, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3cccc(C(F)(F)F)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: YUIAYRGCSUGVPK-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 581.6, ALogP 6.21, HBA 7, HBD 1, PSA 94.28, QED 0.25
Compound (SMILES): CCc1nc2ccn(Cc3ccccn3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: XHLKCEYNQMCDRS-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.59, ALogP 4.59, HBA 8, HBD 1, PSA 107.17, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cccc2ccc(O)cc12)c1ccc(-c2ccccc2)cc1
InChIKey: RZNLXROGNQIVPL-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)C1CCCCC1
InChIKey: RUHHXJQKGOCGPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.48, ALogP 4.75, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)N(C)C(=O)c1cc2c(s1)-c1ccccc1OCC2
InChIKey: GURJGKJJEKOGSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 301.41, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Nc1nc(-c2cc3c(s2)-c2ccccc2OCC3)c(-c2ccccc2Cl)s1
InChIKey: CQGQYJNSZWNZBN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.95, ALogP 6.38, HBA 5, HBD 1, PSA 48.14, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(-c2cc3c(s2)-c2ncccc2OCC3)c(-c2ccccc2Cl)[nH]1
InChIKey: RQIONNMMALFGKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.92, ALogP 5.41, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2cc3c(s2)-c2ccccc2OCC3)n1-c1ccccc1Cl
InChIKey: VLELMFMUCAYCRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.87, ALogP 4.54, HBA 5, HBD 1, PSA 59.91, QED 0.54
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCCCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: AJLLHPKYDCMVMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at DOR (unknown origin) by [35S]GTPgammaS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): NCc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2O)cc1
InChIKey: IVYMRSVJUJTJJI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.38, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): NCc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)c(O)c2)cc1
InChIKey: YBFFVTBHXBBXJD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.38, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): CC(C(=O)NCc1ccc(CN)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FHYZRKQSKXWLMZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 362.45, ALogP 4.37, HBA 2, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(CN)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FHYZRKQSKXWLMZ-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 362.45, ALogP 4.37, HBA 2, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): CC(C)C(C(=O)NCc1ccc(CN)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: KZBAGUJKIHPQRQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 372.51, ALogP 4.87, HBA 2, HBD 2, PSA 55.12, QED 0.62
Compound (SMILES): NCc1ccc(CNC(=O)C(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HSGKBGCFILFOAC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 420.56, ALogP 5.46, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): NCc1ccc(CNC(=O)Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
InChIKey: CFZPYKOAYUTDGC-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 466.43, ALogP 5.71, HBA 2, HBD 2, PSA 55.12, QED 0.46
Compound (SMILES): NCc1ccc(CNC(=O)Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: SOKKPDFWPPGKPQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 398.43, ALogP 4.69, HBA 2, HBD 2, PSA 55.12, QED 0.63
Compound (SMILES): NCc1ccc(CNC(=O)Cc2ccc(-c3ccc(O)cc3)cc2)cc1
InChIKey: ZWYKEJZRJHDBFO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.38, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): Cc1c(CC(=O)Nc2ccccc2C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: QEPWEDKBJVGNFY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.46, ALogP 5.02, HBA 5, HBD 2, PSA 109.75, QED 0.44
Compound (SMILES): Cc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: GJISESATSYRIQN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 5.02, HBA 5, HBD 2, PSA 109.75, QED 0.44
Compound (SMILES): Cc1c(CCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: ZBFPZTIBQSFXMD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 475.54, ALogP 4.89, HBA 5, HBD 2, PSA 109.75, QED 0.37
Compound (SMILES): Cc1c(CCC(=O)Nc2ccccc2C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: PZDZGSRAYJXNGW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 447.49, ALogP 5.41, HBA 5, HBD 2, PSA 109.75, QED 0.4
Compound (SMILES): Cc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: QACHYYYUUBKCLQ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 447.49, ALogP 5.41, HBA 5, HBD 2, PSA 109.75, QED 0.4
Compound (SMILES): Cc1c(CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: VQKZGBZOWPODOA-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 447.49, ALogP 5.41, HBA 5, HBD 2, PSA 109.75, QED 0.4
Compound (SMILES): Cc1c(CCC(=O)Nc2ccc(CC(=O)O)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: XTSYLEVRDGDOOB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.51, ALogP 5.34, HBA 5, HBD 2, PSA 109.75, QED 0.38
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIKey: LLCHONWGFYAWLL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 447.49, ALogP 5.33, HBA 5, HBD 2, PSA 109.75, QED 0.41
Compound (SMILES): Cc1c(CCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIKey: KIEVDFRSMMJDAN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 489.57, ALogP 5.2, HBA 5, HBD 2, PSA 109.75, QED 0.35
Compound (SMILES): CN1CCC2(C)c3cc(O)ccc3N(C)C12
InChIKey: HKGWQUVGHPDEBZ-UHFFFAOYSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry
Measurement: Kd = 180000 nM (pChEMBL 3.75)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-AHKZPQOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cccc4ccccc34)cc21
InChIKey: XIKCSOSQBVZUIJ-MFMCTBQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-MFMCTBQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-LMSSTIIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AHWVRZQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-BDYUSTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-JDXGNMNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-YTMVLYRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): Cl.Clc1ccc(N(Cc2ccccc2)CC2CNCC2Cc2ccccc2)cc1
InChIKey: XUJMEBNPEXLPMY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 390.96, ALogP 5.42, HBA 2, HBD 1, PSA 15.27, QED 0.58
Compound (SMILES): COCCCOc1cc(CN(CC2CNCC2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC.Cl
InChIKey: AXXGLUWXOMUOMM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 509.09, ALogP 5.85, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): COCCCOc1cc(CN(CC2CNCC2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: LPGAQWUXOZZTNU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 440.63, ALogP 4.4, HBA 5, HBD 1, PSA 42.96, QED 0.47
Compound (SMILES): COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC.Cl
InChIKey: RULRSONIHZUMHT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.07, ALogP 5.49, HBA 5, HBD 1, PSA 60.03, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)c2ccccc2)ccc1OC.Cl
InChIKey: DCTKERMJIJLMFH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.63, ALogP 4.84, HBA 5, HBD 1, PSA 60.03, QED 0.37
Compound (SMILES): COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: DGPDTKNMPXWENB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: DGPDTKNMPXWENB-ITNPDYSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4C3CNC5=O)c2)n[nH]c(=O)c1C
InChIKey: YNHFLDPZFURLFR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.48, ALogP 2.6, HBA 4, HBD 2, PSA 95.16, QED 0.65
Compound (SMILES): CN(C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CC(=O)c2ccccc21
InChIKey: UABQPUNAJLSLCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.46, ALogP 4.05, HBA 4, HBD 1, PSA 83.13, QED 0.52
Compound (SMILES): O=C(NC1CNC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: OBRIVOPVLAXDPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 86340 nM (pChEMBL 4.059999942779541)
Descriptors: MW 442.45, ALogP 2.87, HBA 4, HBD 3, PSA 103.95, QED 0.45
Compound (SMILES): O=C(CN1CCc2cccc3c2C1CNC3=O)N[C@H](Cc1ccccc1)C(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: ITFKXJTWHCODGA-FICMROCWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.65, ALogP 3.51, HBA 4, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): O=C(CN1CCc2cccc3c2C1CNC3=O)N[C@@H](Cc1ccccc1)C(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: ITFKXJTWHCODGA-XLTVJXRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 552.65, ALogP 3.51, HBA 4, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: LWIZMEPNSZKHGD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 468.49, ALogP 3.14, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nc4ccc(OC)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: VPFAPMLZQUOXTM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.64, ALogP 4.24, HBA 10, HBD 1, PSA 95.34, QED 0.29
Compound (SMILES): Cc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1
InChIKey: CEYMRCNVTMVUJT-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.53, ALogP 3.67, HBA 7, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): Cc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccc(F)cc4)c(=O)c4ccccc34)sc2c1
InChIKey: FDRCDUCLEJDSAR-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.52, ALogP 3.81, HBA 7, HBD 2, PSA 105.98, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3c2=O)cc1
InChIKey: OCTPZOGBXMZPFC-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.55, ALogP 3.68, HBA 8, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cncnc2)cn1
InChIKey: OKZCLTDWJOIUIF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 474.57, ALogP 3.46, HBA 9, HBD 1, PSA 102.66, QED 0.33
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccoc2)cn1
InChIKey: PJRBBQYCEYMVCL-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.56, ALogP 4.27, HBA 8, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccco2)cn1
InChIKey: DJQKQTFSHHRMHQ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 462.56, ALogP 4.27, HBA 8, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccsc2)cn1
InChIKey: LDAAOJIIYQIPRN-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.62, ALogP 4.74, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cccs2)cn1
InChIKey: TXBJBKSWCYKYSI-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 478.62, ALogP 4.74, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccoc2)cn1
InChIKey: ATXBDKTTWBQMMZ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.54, ALogP 3.66, HBA 9, HBD 1, PSA 102.91, QED 0.34
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccco2)cn1
InChIKey: PSZPVOPLKAIFPX-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 463.54, ALogP 3.66, HBA 9, HBD 1, PSA 102.91, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1
InChIKey: QQPZJDPGQJLGLV-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.53, ALogP 3.37, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccc(F)cc4)c(=O)c4ccccc34)sc2c1
InChIKey: FPFARPJFAUDONF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.52, ALogP 3.51, HBA 8, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cc1
InChIKey: SHLAJXZWGVVHAE-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 471.61, ALogP 5.28, HBA 6, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1cccc(-c2ccccc2)c1
InChIKey: ZKKNHWCJWXVAIX-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.61, ALogP 5.28, HBA 6, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccccc1-c1ccccc1
InChIKey: SWFNVMRRHCOTDW-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.61, ALogP 5.28, HBA 6, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccn2)cc1
InChIKey: PGMWAIJUOQEWBZ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.6, ALogP 4.67, HBA 7, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): Nc1c(C(=O)O)c2nc3c(C(=O)O)cccc3oc-2cc1=O
InChIKey: FSBKJYLVDRVPTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminus 6X-histidine-tagged indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as inhibition of L-tryptophan to N-formylkynurenine formation measured as residual enzyme activity incubated for 15 mins prior to substrate addition measured after 30 mins by UV-vis spectrophotometric analysis relative to DMSO-treated control
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 300.23, ALogP 1.27, HBA 6, HBD 3, PSA 143.72, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccccc2[nH]1
InChIKey: JPDWPGOJRJFVMZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.52, ALogP 5.43, HBA 3, HBD 1, PSA 72.78, QED 0.48
Compound (SMILES): NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IALQIJQBPONWBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.49, ALogP 0.59, HBA 10, HBD 1, PSA 118.53, QED 0.57
Compound (SMILES): CC(=O)NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: NUFWPWRXVWPYQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.53, ALogP 0.77, HBA 10, HBD 1, PSA 121.61, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K-beta D862Q mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K-beta D862Q mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QGQJNXQVPVENJB-LPHOPBHVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K-beta D862Q mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.6, ALogP 2.01, HBA 10, HBD 1, PSA 118.53, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: MHGMEBPPOVMOGK-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.61, ALogP 1.91, HBA 11, HBD 2, PSA 138.76, QED 0.33
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: RHXSBAVYCAXUKN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.55, ALogP 1.39, HBA 10, HBD 1, PSA 104.54, QED 0.54
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: ATJCRSZHSTUDOS-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.61, ALogP 1.09, HBA 11, HBD 2, PSA 144.55, QED 0.38
Compound (SMILES): NCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QRMZTRMRHZQBPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BCGKFGZVBFCDPM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.54, ALogP 1.24, HBA 10, HBD 1, PSA 104.54, QED 0.53