lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIKey: STNGIHCHDLCYEV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIKey: VOOZJAGZCXOELE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: ZXTOKWKHXXGVMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.98, ALogP 5.11, HBA 7, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: SALZQMSOIKCKNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.02, ALogP 5.55, HBA 6, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIKey: IWVRHURFJVBGSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
InChIKey: JDYKELQKNHNOIN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.99, ALogP 5.49, HBA 5, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2c(Cl)cccc2Cl)n1
InChIKey: LZUBEQUFSVAVEB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.44, ALogP 6.14, HBA 5, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2C(F)(F)F)n1
InChIKey: LYVSLMPYMYETMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.57, ALogP 5.78, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIKey: MVEYCHUAHRZQOD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.02, ALogP 5.41, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXR-beta in human whole blood assessed as ABCG1 gene induction by measuring ABCA1 mRNA level after 4 hrs by SYBR-Green dye-based Q-PCR analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: VVFCOTSQNBOXPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.47, ALogP 0.65, HBA 8, HBD 0, PSA 68.3, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIKey: XXLGFBATEKMROI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.49, ALogP 0.65, HBA 9, HBD 0, PSA 77.53, QED 0.59
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: TUMJQIMKVJQZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.91, ALogP 1.3, HBA 8, HBD 0, PSA 68.3, QED 0.63
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: VYJLWTSKBVYVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.5, ALogP 1.04, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIKey: ATMOXDFJUIWWDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.52, ALogP 1.04, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: CIYYZIMGBLFERV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 430.94, ALogP 1.69, HBA 8, HBD 0, PSA 68.3, QED 0.56
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n(C)c1=O
InChIKey: UUZXMGXKPBNTBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 465.39, ALogP 2.34, HBA 8, HBD 0, PSA 68.3, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)n(C)c1=O
InChIKey: ZJMJCFGXMWADSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 465.39, ALogP 2.34, HBA 8, HBD 0, PSA 68.3, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: XFSRNEHJWUOLTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.52, ALogP 1.43, HBA 8, HBD 0, PSA 68.3, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIKey: YMJMBHOKHYLUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: JXBBTIRIOXBXLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.97, ALogP 2.08, HBA 8, HBD 0, PSA 68.3, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: NTIGOHIOIBVJJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 353.43, ALogP 0.88, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: NPMOVNCZMGTWMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 22040 nM (pChEMBL 4.659999847412109)
Descriptors: MW 367.45, ALogP 1.27, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: PHWRDQGHKXBPLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.48, ALogP 1.66, HBA 7, HBD 0, PSA 65.06, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: ZWMTZLZDXWYVBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.05, ALogP 1.53, HBA 10, HBD 0, PSA 80.77, QED 0.44
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CLANWEBWPUWEFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.64, ALogP 4.65, HBA 4, HBD 0, PSA 71.52, QED 0.46
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SQJZVZYIMPRQHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FNAVMDBQISQDTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.62, ALogP 4.6, HBA 4, HBD 0, PSA 71.52, QED 0.5
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: SEZDYZJXWBQCRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 388.53, ALogP 3.37, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCC(O)CC2)cc1
InChIKey: ZNMAEEWQGTYJFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.56, ALogP 3.49, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: SQXHDGRKPRUJNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.58, ALogP 3.29, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)CC(C)C)cc2)CC1
InChIKey: HREGAPCTZYCMHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.2, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: HNHAYVBPBBPKQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 2.46, HBA 5, HBD 0, PSA 81.24, QED 0.54
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: CTFCUUWJIZCYKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.64, ALogP 2.62, HBA 5, HBD 0, PSA 78, QED 0.6
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: YXQTUZBZOIRWAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.67, ALogP 2.66, HBA 5, HBD 0, PSA 78, QED 0.55
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F
InChIKey: UXIVGGYEQLQNEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.63, ALogP 2.75, HBA 5, HBD 0, PSA 78, QED 0.58
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1
InChIKey: YPRKBRVFOSRBQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.63, ALogP 2.75, HBA 5, HBD 0, PSA 78, QED 0.58
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F
InChIKey: AHNSFKQIQNCSLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.66, ALogP 2.8, HBA 5, HBD 0, PSA 78, QED 0.53
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1
InChIKey: ZCTFXAPEEKBHAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.66, ALogP 2.8, HBA 5, HBD 0, PSA 78, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: RNXWFRGBMMFSNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 2.01, HBA 6, HBD 0, PSA 90.89, QED 0.59
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: OQQIUFAVSJAIJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.66, ALogP 2.05, HBA 6, HBD 0, PSA 90.89, QED 0.55
Compound (SMILES): CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)nc1
InChIKey: OVEADGKOCGVCJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 2.01, HBA 6, HBD 0, PSA 90.89, QED 0.59
Compound (SMILES): CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)nc1
InChIKey: GHQZDNUYKXKRSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.66, ALogP 2.05, HBA 6, HBD 0, PSA 90.89, QED 0.55
Compound (SMILES): CC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZLXCJDDJVVKBSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.09, ALogP 3.27, HBA 5, HBD 0, PSA 78, QED 0.56
Compound (SMILES): CC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VYLVBEMIHBILAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.09, ALogP 3.27, HBA 5, HBD 0, PSA 78, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: QKEFNAWWUUCDKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.09, ALogP 3.27, HBA 5, HBD 0, PSA 78, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: YMEMKJPAOZOOFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.64, ALogP 3.63, HBA 5, HBD 0, PSA 78, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3C(F)(F)F)CC(C)C)cc2)CC1
InChIKey: PZYGNMWOOHESPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.58, ALogP 4.22, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RQGOFVOEBXQQJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.66, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: QRWSUSUONCKWOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 533.64, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: NELCKKKMEKEMOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.65, ALogP 4.36, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: QTNSACOZGPTAER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 560.66, ALogP 4.41, HBA 5, HBD 0, PSA 91.83, QED 0.42
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RPCCBNISNJFALM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.68, ALogP 4.26, HBA 5, HBD 1, PSA 94.99, QED 0.49
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C=C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: FZKHRGDBHXKBBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 544.66, ALogP 4.99, HBA 4, HBD 0, PSA 74.76, QED 0.47
Compound (SMILES): CC(C)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ONJZMIIWXAYVEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.62, ALogP 3.48, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(C)CN(c1cccc(F)c1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: LJUTVVFPMKZZOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.62, ALogP 3.48, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OEVBZJRMGQUWSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.62, ALogP 3.48, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(C)CN(c1ccccc1C#N)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: BGKMPCZEOYJLKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.64, ALogP 3.21, HBA 6, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): CC(C)CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZHYWJQYTAOJWGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 491.64, ALogP 3.21, HBA 6, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: NTWWBXUIMFTACU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 491.64, ALogP 3.21, HBA 6, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): CC(C)CN(c1ccccn1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZKBCHSJYWPOSGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.61, ALogP 2.74, HBA 6, HBD 0, PSA 96.88, QED 0.59
Compound (SMILES): CC(C)CN(c1cccnc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: YDNGFCFYSONPQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.61, ALogP 2.74, HBA 6, HBD 0, PSA 96.88, QED 0.59
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: NQZVKYGHMFGQDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.64, ALogP 3.75, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1
InChIKey: AUXZRHVPMQIECB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.65, ALogP 2.9, HBA 6, HBD 1, PSA 99.68, QED 0.57
Compound (SMILES): Cc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: ADHFLARBYXCUAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.43, ALogP 4.17, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): Cc1[nH]nc2c1C(c1ccccc1F)c1c(nc3c(c1N)CCCC3)O2
InChIKey: IMKGZKMKWMEOOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.4, ALogP 4, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): Cc1[nH]nc2c1C(c1ccc(F)cc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: VSGLZYUVIZEGKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.4, ALogP 4, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): Cc1[nH]nc2c1C(c1cccc([N+](=O)[O-])c1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: FJQIIQSBWBYLRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 377.4, ALogP 3.77, HBA 6, HBD 2, PSA 119.96, QED 0.41
Compound (SMILES): COc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: VICUGWSNVWQYIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.87, HBA 5, HBD 2, PSA 86.05, QED 0.57
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C)Oc2nc3c(c(N)c21)CCCC3
InChIKey: NACZNKYLFXJQST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.87, HBA 5, HBD 2, PSA 86.05, QED 0.57
Compound (SMILES): COc1ccc(OC)c(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)c1
InChIKey: XECDSRVAJNYTCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.88, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): COc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1OC
InChIKey: CTNPOMIXCIOVIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.88, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): COc1cc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIKey: YOOQATQUFQPOBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 3.89, HBA 7, HBD 2, PSA 104.51, QED 0.51
Compound (SMILES): Cc1[nH]nc2c1C(c1cccc(Cl)c1Cl)c1c(nc3c(c1N)CCCC3)O2
InChIKey: XKJSEWFLTQKDNA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.3, ALogP 5.17, HBA 4, HBD 2, PSA 76.82, QED 0.46
Compound (SMILES): Cc1[nH]nc2c1C(c1cccc3ccccc13)c1c(nc3c(c1N)CCCC3)O2
InChIKey: QJBTYMDBIGSBBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.47, ALogP 5.01, HBA 4, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): Cc1[nH]nc2c1C(c1cccs1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: ZPUVDDFGHXTOSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.44, ALogP 3.92, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-RIYZIHGNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 (unknown origin) after 60 mins by z'-lyte kinase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(CN(CC(=O)NCCCN1CCN(c2ccccc2)CC1)Cc1ccccc1)NO
InChIKey: IUROXCIRBMMVMK-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nitrobenzylamide as substrate after 15 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.56, ALogP 1.32, HBA 6, HBD 3, PSA 88.15, QED 0.28
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)CC1
InChIKey: URDBLCLSFRUNRD-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.47, ALogP 3.46, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H](N5CCOCC5)CC4)c3c21
InChIKey: VZOLINZYKOLXAC-RBSFLKMASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 416.55, ALogP 2.62, HBA 7, HBD 1, PSA 90.57, QED 0.81
Compound (SMILES): NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H](N5CCOCC5)CC4)c3c21
InChIKey: ZSMULWAVKYFPSS-FPCVCCKLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to IRAK4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.57, ALogP 1.98, HBA 8, HBD 2, PSA 110.8, QED 0.7
Compound (SMILES): O=S(=O)(CCCN1CCN(Cc2ccccc2)CC1)NCCNc1cccc2ccccc12
InChIKey: PPLHOCSIKGJWTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) assessed as reduction in S-butyrylthiocholine chloride hydrolysis after 15 mins by Ellman method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.65, ALogP 3.38, HBA 5, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): Cc1csc(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: GUFJTLQVFGVMAQ-WGRPDLKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin)
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 710.98, ALogP 3.47, HBA 9, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): COc1ccccc1C(=O)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: FTAHCTQETJGEKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.88, ALogP 4.16, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)c1
InChIKey: AXWICKMMFGIVMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 418.88, ALogP 4.16, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: LYGSUKXHAHMWBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 418.88, ALogP 4.16, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: GZEJUHBRIWZADF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.91, ALogP 4.55, HBA 3, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: DQDHGXLGIAYOFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.93, ALogP 4.94, HBA 3, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): O=C(c1cc(F)c(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: JBRRXZLZNFIWHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.82, ALogP 4.57, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: NVRYIVCVBIQERR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.92, ALogP 4.22, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): O=C(c1ccc(F)nc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: UPCUBZAYKNYBDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.83, ALogP 3.69, HBA 3, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): O=C(c1ccnc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: NKHFTYKTKASZGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.83, ALogP 3.69, HBA 3, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): O=C(c1ccnnc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: MVAJUPUHFWLNRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.83, ALogP 2.94, HBA 4, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): O=C(c1cc(F)nc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: NHQAPRGVGUDTPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.82, ALogP 3.83, HBA 3, HBD 0, PSA 53.51, QED 0.59
Compound (SMILES): COc1ccccc1C12c3ccccc3C(=O)N1CCN2C(=O)c1ccc(F)c(F)c1
InChIKey: DRLZJOUBIYQHIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.42, ALogP 3.79, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1cccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)c1
InChIKey: YTTFWNQKODXQJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.42, ALogP 3.79, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: IEISAWHFMJQZJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.42, ALogP 3.79, HBA 3, HBD 0, PSA 49.85, QED 0.65