lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)Nc4ccncc4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: IGCQNJIPXLYTKT-GHFFYMSLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.63, ALogP 7.04, HBA 5, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)Nc4cccnc4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: LHTMELZODAAHHF-ZIXHUMIISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 575.63, ALogP 7.04, HBA 5, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)N4CC[C@@H](O)C4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: UDDPGVXMJWBTOZ-XZSIVTGLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 568.64, ALogP 5.6, HBA 5, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](C(=O)N4CC[C@H](O)C4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: UDDPGVXMJWBTOZ-UVAOQSGXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 568.64, ALogP 5.6, HBA 5, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@]1(O)C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZFTFABCAKGZZEZ-TUXPYYBNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 508.59, ALogP 4.74, HBA 6, HBD 2, PSA 97.75, QED 0.57
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CO)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: FRZNWHFNZFIWLA-FCZDYQSRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.54, ALogP 5.12, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CN)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: AYWDKKHVIKJEKY-FCZDYQSRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.56, ALogP 5.09, HBA 4, HBD 1, PSA 65.21, QED 0.68
Compound (SMILES): COC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: DHDKMVMLLNJTNL-NDDAKBLDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.59, ALogP 5.49, HBA 5, HBD 1, PSA 77.52, QED 0.56
Compound (SMILES): CCOC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: GPRVNYYQJSSVSN-USJYAPEISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.62, ALogP 5.88, HBA 5, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): CC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: XIVSCWPNPZHKHW-VSQDMGOOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.59, ALogP 5.27, HBA 4, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): CCC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: BUSFETYTWADDLF-MOGHIBBESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.62, ALogP 5.66, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: NCZQXGNEIIQENP-IYIFKXBHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.63, ALogP 4.59, HBA 5, HBD 2, PSA 94.31, QED 0.56
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CNC(=O)[C@@H]4CCCN4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: IIUQSYFAAKGJSX-OTCLARJFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.67, ALogP 5, HBA 5, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CNC(=O)C4CCNCC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: KWRXFAKQFYCVMI-VRCOFNPLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 545.7, ALogP 5.25, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CNS(C)(=O)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: PBDJEIKRZRYJAA-NDDAKBLDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.65, ALogP 4.68, HBA 5, HBD 1, PSA 85.36, QED 0.57
Compound (SMILES): CCS(=O)(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: PDJQIVKZFFHRHL-USJYAPEISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 526.67, ALogP 5.07, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): CCNC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: OEERXFNIIUZAAW-USJYAPEISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.63, ALogP 5.45, HBA 4, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: VINCITGISAWMIN-PZPVUDSASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.57, ALogP 5.76, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc([C@@H]3N(C)c4ccc(F)cc4C(=O)N3c3ccccc3)s2)cs1
InChIKey: BRLUZBMXYFCBDS-JOCHJYFZSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin-induced toxicity in human A549 cells assessed as protection against toxin-induced inhibition of protein biosynthesis by measuring incorporation of [14C]-leucine into cells preincubated for 1 hr followed by toxin challenge measured after 20 hrs by liquid scintillation counting analysis
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 435.55, ALogP 6.11, HBA 5, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc([C@H]3N(C)c4ccc(F)cc4C(=O)N3c3ccccc3)s2)cs1
InChIKey: BRLUZBMXYFCBDS-QFIPXVFZSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin-induced toxicity in human A549 cells assessed as protection against toxin-induced inhibition of protein biosynthesis by measuring incorporation of [14C]-leucine into cells preincubated for 1 hr followed by toxin challenge measured after 20 hrs by liquid scintillation counting analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.55, ALogP 6.11, HBA 5, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C3N(C)c4ccc(F)cc4C(=O)N3c3ccccc3)s2)cs1
InChIKey: BRLUZBMXYFCBDS-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin-induced toxicity in human A549 cells assessed as protection against toxin-induced inhibition of protein biosynthesis by measuring incorporation of [14C]-leucine into cells preincubated for 1 hr followed by toxin challenge measured after 20 hrs by liquid scintillation counting analysis
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.55, ALogP 6.11, HBA 5, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: OZWVCWVKHSGKMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of GW7647-induced PPAR-alpha (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.91, ALogP 6.35, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): COc1ccc(NC(c2ccc(OC(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZUOHBIMVZDXLKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of rosiglitazone-induced PPAR-gamma (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.46, ALogP 6.59, HBA 4, HBD 2, PSA 55.51, QED 0.33
Compound (SMILES): COc1ccc(NC(c2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZLBSKWHEUQSLOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of GW0742-induced PPAR-delta (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.47, ALogP 6.71, HBA 3, HBD 2, PSA 46.28, QED 0.35
Compound (SMILES): COc1ccc(C(Nc2ccc(OC)c(OC)c2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: CBUUIRGCKAEAJC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of bexarotene-induced RXR-alpha (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.49, ALogP 5.7, HBA 4, HBD 2, PSA 55.51, QED 0.42
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3cc(C)ccc23)cc1OC
InChIKey: MECVKCZZYMNOSX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of triiodothyronine-induced thyroid hormone receptor-alpha (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.94, ALogP 6.66, HBA 3, HBD 2, PSA 46.28, QED 0.37
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: TZNNEFMPBQBCKN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of triiodothyronine-induced thyroid hormone receptor-beta (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.88, ALogP 7.54, HBA 2, HBD 2, PSA 37.05, QED 0.33
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(Cl)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: GERLMOJTQDTWRN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estradiol-induced estrogen receptor-alpha (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.33, ALogP 7.29, HBA 1, HBD 2, PSA 27.82, QED 0.37
Compound (SMILES): COc1ccc2c(C(Nc3ccc(Cl)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: KHELNPXGIRCYJN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estradiol-induced estrogen receptor-beta (unknown origin)-mediated transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.33, ALogP 6.99, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(C(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: FUBZXGLWFKVBLS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.89, ALogP 7.66, HBA 1, HBD 2, PSA 27.82, QED 0.34
Compound (SMILES): COc1ccc(C(Nc2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: NNTQFFZNUZBJND-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR-LBD (unknown origin)-mediated GAL4-labeled SRC1 transcription expressed in HEK293T cells after 16 hrs by two-hydrid luciferase reporter gene assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.44, ALogP 6.71, HBA 2, HBD 2, PSA 37.05, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1C(NCc1ccccc1)c1ccccc1Cl
InChIKey: FCLRKOQXOJBTEP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.89, ALogP 6.01, HBA 1, HBD 2, PSA 27.82, QED 0.45
Compound (SMILES): Cc1ccc2c(C(NCc3ccccc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: AQLSREXSXCXYPP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.92, ALogP 6.32, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): Cc1ccc2c(C(NCc3ccc(C(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: DOCFQDHUGXVTQU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.91, ALogP 7.34, HBA 1, HBD 2, PSA 27.82, QED 0.33
Compound (SMILES): Cc1ccc(CNC(c2ccccc2Cl)c2c(C)[nH]c3cc(C)ccc23)cc1
InChIKey: HKAUCVLSMSXIQN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.94, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1cccnc1
InChIKey: VUJJZSHDRCEVLA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.85, ALogP 5.73, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccncc1
InChIKey: MRHUTOXNFGNPFA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.85, ALogP 5.73, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): COc1ncccc1C(Nc1ccc(Cl)cc1)c1c(C)[nH]c2ccccc12
InChIKey: HMKDBXFQTIAIEW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.88, ALogP 5.73, HBA 3, HBD 2, PSA 49.94, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1nccn1C
InChIKey: YAWYKJFTXCRSSS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 350.85, ALogP 5.06, HBA 3, HBD 2, PSA 45.64, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ncc[nH]1
InChIKey: ZQJUNMKUHZNGTJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.83, ALogP 5.05, HBA 2, HBD 3, PSA 56.5, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1nccs1
InChIKey: CKYVDHZHFCZJBC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.88, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccc1Cl)c1c(C)[nH]c2ccccc12
InChIKey: ZQZFABVQTRFHAU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 384.91, ALogP 7.1, HBA 0, HBD 2, PSA 31.58, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc2cccnc2c1)c1ccccc1Cl
InChIKey: ABPYDSKSJBXRHY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.91, ALogP 6.88, HBA 2, HBD 2, PSA 40.71, QED 0.35
Compound (SMILES): Cc1nc2cc(NC(c3ccccc3Cl)c3c(C)[nH]c4ccccc34)ccc2s1
InChIKey: GCSKLLBVPVSKGW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.97, ALogP 7.25, HBA 3, HBD 2, PSA 40.71, QED 0.32
Compound (SMILES): COc1ncccc1NC(c1ccccc1Cl)c1c(C)[nH]c2cc(C)ccc12
InChIKey: ZNNPOFQTZBGADB-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.9, ALogP 6.04, HBA 3, HBD 2, PSA 49.94, QED 0.44
Compound (SMILES): Cc1ccc2c(C(Nc3cccnc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: FPDIMVPBSSBDFS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.88, ALogP 6.03, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): COc1ccc(NC(c2nccs2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: LLMRMIHLJLRSNK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.49, ALogP 5.15, HBA 5, HBD 2, PSA 59.17, QED 0.49
Compound (SMILES): COc1ncccc1NC(c1cccnc1)c1c(C)[nH]c2cc(C)ccc12
InChIKey: MWRFNJNGUSICNX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 358.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): Cc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1C
InChIKey: OHPHITAKOZIRQQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.92, ALogP 6.95, HBA 1, HBD 2, PSA 27.82, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C1(CCC1)C(N)=N2
InChIKey: ZUCBRYGODKLTPZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 232.28, ALogP 2.13, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)C(N)=N2
InChIKey: NWCQXXUYNSLUCG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 246.31, ALogP 2.52, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCCC1)C(N)=N2
InChIKey: HVBJBYLLEYYVBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.34, ALogP 2.91, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C1(CCC1)C(N)=N2
InChIKey: UGDJPZPXULLPFP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 202.26, ALogP 2.12, HBA 3, HBD 1, PSA 47.61, QED 0.76
Compound (SMILES): COc1cc2cc(N)[nH]c2cc1OC
InChIKey: ILAHFIYZKLZQOG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 192.22, ALogP 1.77, HBA 3, HBD 2, PSA 60.27, QED 0.76
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2c(cc1OCC1CCN(C)C1)N=C(N)C21CCC1
InChIKey: JNRMDRJLSGDMSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.42, ALogP 2.45, HBA 5, HBD 1, PSA 60.08, QED 0.93
Compound (SMILES): COc1cc2c(cc1OCC1CCCN1C)N=C(N)C21CCC1
InChIKey: XOUUUJMGXIPZMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.42, ALogP 2.59, HBA 5, HBD 1, PSA 60.08, QED 0.93
Compound (SMILES): COc1cc2c(cc1OCCC1CCCN1C)N=C(N)C21CCC1
InChIKey: HCOVVBMASKCSBY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.9
Compound (SMILES): COc1cc2c(cc1OCCCN1CC(F)C1)N=C(N)C21CCC1
InChIKey: LGLQVJRIGQYVNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 333.41, ALogP 2.54, HBA 5, HBD 1, PSA 60.08, QED 0.81
Compound (SMILES): COc1cc2c(cc1OCCCN1CC(F)(F)C1)N=C(N)C21CCC1
InChIKey: JJZACNKUHTWTPN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 351.4, ALogP 2.84, HBA 5, HBD 1, PSA 60.08, QED 0.8
Compound (SMILES): COc1cc2c(cc1OCCCn1ccnc1)N=C(N)C21CCC1
InChIKey: ZZAKKWTZWKJNHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.4, ALogP 2.78, HBA 6, HBD 1, PSA 74.66, QED 0.83
Compound (SMILES): COc1cc2c(cc1OCCCN1CC[C@@H](F)C1)N=C(N)C21CCC1
InChIKey: BDKDIFMYLGMBDI-CYBMUJFWSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 347.43, ALogP 2.93, HBA 5, HBD 1, PSA 60.08, QED 0.8
Compound (SMILES): COc1cc2c(cc1OCCCN1CC[C@H](F)C1)N=C(N)C21CCC1
InChIKey: BDKDIFMYLGMBDI-ZDUSSCGKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.43, ALogP 2.93, HBA 5, HBD 1, PSA 60.08, QED 0.8
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C2(C)C
InChIKey: CYTHNKDOLVBSLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 317.43, ALogP 2.84, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2c(cc1OCCCC1CCCC1)N=C(N)C2(C)C
InChIKey: JZRCALGTRVBJDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.45, ALogP 4.32, HBA 4, HBD 1, PSA 56.84, QED 0.79
Compound (SMILES): CC1(C)CN(c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1cccc(-c2nccs2)c1
InChIKey: BBEFVCQRUUEXMD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using fluorescently labeled peptide substrate after 3 hrs
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 447.48, ALogP 5.93, HBA 4, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: GKLLTYZVZSJZPP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using fluorescently labeled peptide substrate after 3 hrs
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 392.38, ALogP 4.9, HBA 3, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIKey: RRVACAXLPPVGMU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using fluorescently labeled peptide substrate after 3 hrs
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.45, ALogP 5.62, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIKey: WSTUZGSSQNKRSR-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 30 mins prior to substrate addition measured after 2 hrs by HTRF method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.46, ALogP 3.99, HBA 6, HBD 1, PSA 105.09, QED 0.59
Compound (SMILES): Cc1c(F)ccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: UEPQJCJZMGAYPN-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 30 mins prior to substrate addition measured after 2 hrs by HTRF method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.48, ALogP 4.44, HBA 6, HBD 1, PSA 105.09, QED 0.5
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: QDVBJHFEZRTDHU-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 30 mins prior to substrate addition measured after 2 hrs by HTRF method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.49, ALogP 4.3, HBA 6, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): Cc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(C(F)(F)F)n3)c2c(C)n1
InChIKey: VRKWLYPBGKEJKY-YUELXQCFSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human factor D expressed in Escherichia coli using Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine as substrate preincubated for 1 hr followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.47, ALogP 2.19, HBA 7, HBD 2, PSA 136.1, QED 0.55
Compound (SMILES): NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(I)n2)c2ccccc12
InChIKey: MMWQUYSPYISYHV-DFBGVHRSSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human factor D expressed in Escherichia coli using Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine as substrate preincubated for 1 hr followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 530.33, ALogP 1.76, HBA 6, HBD 2, PSA 123.21, QED 0.38
Compound (SMILES): NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(CF)cc12
InChIKey: GAMKVYXRQFRMFC-HONMWMINSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human factor D expressed in Escherichia coli using Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine as substrate preincubated for 1 hr followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.33, ALogP 1.79, HBA 7, HBD 2, PSA 136.1, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: MOUNHKKCIGVIDI-UHFFFAOYSA-L
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal GST-tagged full length SIRT1 expressed in Escherichia coli BL21(DE3) using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: CNUWYNDMLFVRBU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 expressed in Escherichia coli using histone H4 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 241.25, ALogP 2.07, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1cccc(N2CCN(c3cccc(/C=C/C(=O)O)c3)C2=O)c1
InChIKey: QWFKJJKCGBUBFS-FIFLTTCUSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 expressed in Escherichia coli using histone H4 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.38, ALogP 3.33, HBA 3, HBD 2, PSA 98.15, QED 0.75
Compound (SMILES): O=C(O)CCCCCNC(=O)NCCCCCC(=O)O
InChIKey: LXNSSMBDZOAFCT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 expressed in Escherichia coli using histone H4 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.34, ALogP 1.58, HBA 3, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): O=C1C=C(Cc2ccc3cc(C(=O)O)ccc3c2)C(=O)C=C1O
InChIKey: VUGZMRFCEKKFGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.29, ALogP 2.6, HBA 4, HBD 2, PSA 91.67, QED 0.85
Compound (SMILES): O=C1C=C(c2cccc3c2oc2ccccc23)C(=O)C=C1O
InChIKey: QAJQHGVDNVFZSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.27, ALogP 3.56, HBA 4, HBD 1, PSA 67.51, QED 0.7
Compound (SMILES): CCCCCCC1=CC(=O)C(O)=CC1=O
InChIKey: NOGOWDCAWHPROC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 2.48, HBA 3, HBD 1, PSA 54.37, QED 0.56
Compound (SMILES): COC1=CC(=O)C(Oc2ccc3ccccc3c2)=CC1=O
InChIKey: CIOAGECGFRAAQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.28, ALogP 2.78, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(O)cc2O)c1
InChIKey: NIWBLVBOHUGPST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.21, ALogP 2.67, HBA 4, HBD 2, PSA 83.6, QED 0.61
Compound (SMILES): Oc1ccc(Cc2ccccc2)c(O)c1
InChIKey: QVFIWTNWKHFVEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Oc1ccc(Cc2ccc3ccccc3c2)c(O)c1
InChIKey: YJGNYXTWTSKFNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): Oc1ccc(-c2cccc3c2oc2ccccc23)c(O)c1
InChIKey: VBKNFQUHXXADOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 4.66, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Oc1ccc(-c2cccc3c2Sc2ccccc2S3)c(O)c1
InChIKey: SFHCRTNQKWZASO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 5.38, HBA 4, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Oc1ccc(-c2csc3ccccc23)c(O)c1
InChIKey: NRPJYIQZRBZZTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)c1ccc(O)cc1O
InChIKey: AOQZGVMFLKCIIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.68, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): COC1=CC(=O)C(O)=C(Cc2ccccc2)C1=O
InChIKey: GFWZCNDMMYPESA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 1.72, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): COC1=CC(=O)C(O)=C(Cc2ccc3ccccc3c2)C1=O
InChIKey: JWLSFAVMVKIDRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.88, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): O=C1C=C(O)C(=O)C(CC2CCCCC2)=C1O
InChIKey: MTOWBTLQMSWQJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): O=C1C=C(O)C(=O)C(CC2CCC3CCCCC3C2)=C1O
InChIKey: ZYJWXCFHIXLPHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.39, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(Cl)cc(N2CCOCC2)c1
InChIKey: SVNSXYGEGJHUSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.35, ALogP 5.06, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)c1
InChIKey: BSUVWPUSJVKBDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.88, ALogP 6.07, HBA 2, HBD 2, PSA 46.06, QED 0.58
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): N=C(N)Nc1nc(-c2cc(Cl)sc2Cl)cs1
InChIKey: XZVWQNJJRGGNEL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase activity by TRAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.2, ALogP 3.48, HBA 4, HBD 3, PSA 74.79, QED 0.59
Compound (SMILES): C/C(=C\C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)O)c1ccc2ccccc2c1
InChIKey: JIUTWNQYLKAHAI-SAPNQHFASA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase isolated from human HeLa cells nuclear extracts expressed in insect cells assessed as [33P]dCMP incorporation after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.48, ALogP 4.42, HBA 4, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): O=c1ccsn1-c1cccc(C(F)(F)F)c1
InChIKey: FOOKBLPTJVMTAU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q673L6
Assay: Inhibition of rat telomerase by TRAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.22, ALogP 2.92, HBA 3, HBD 0, PSA 22, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIKey: VRFIBLDYVWFPPY-SNAWJCMRSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase activity after 8 mins by SYBR Green staining-based TRAP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.14, ALogP 5.03, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2cccc(Cl)c2)c1
InChIKey: XVUZVWSGEMVJHM-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: NAWPDVZPFVQQOC-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.9, ALogP 5.24, HBA 4, HBD 2, PSA 71.45, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(F)cc2)c1
InChIKey: LTLZTKVBFKKOAI-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.45, ALogP 3.71, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ASKWEGSYUJLCPQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.46, ALogP 4.59, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: IOTRBXRSOUGNJM-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.46, ALogP 4.47, HBA 5, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: OQPUCJSRZGIBRY-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.58, HBA 5, HBD 2, PSA 80.68, QED 0.75