lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498.65, ALogP 2.9, HBA 6, HBD 1, PSA 99.68, QED 0.57
Compound (SMILES): O=C(O)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: GWZQCYQFUWYDIG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 265.27, ALogP 2.87, HBA 3, HBD 1, PSA 58.78, QED 0.74
Compound (SMILES): O=C(O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccccc12
InChIKey: MQJXRXFPXFVIOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.71, ALogP 3.52, HBA 3, HBD 1, PSA 58.78, QED 0.75
Compound (SMILES): O=C(O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12
InChIKey: BSUFBBVCMRAQDK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.16, ALogP 3.63, HBA 3, HBD 1, PSA 58.78, QED 0.74
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(C(=O)c3ccc(Cl)cc3)n12
InChIKey: ANIJCODZGXDFJA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 313.74, ALogP 3.83, HBA 3, HBD 1, PSA 58.78, QED 0.75
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(C(=O)c3ccc(Br)cc3)n12
InChIKey: HODBEEJOHKGJGI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.19, ALogP 3.94, HBA 3, HBD 1, PSA 58.78, QED 0.72
Compound (SMILES): Cc1ccn2c(C(=O)c3ccccc3)cc(C(=O)O)c2c1
InChIKey: NCOJHQWVEYIBFY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 279.3, ALogP 3.18, HBA 3, HBD 1, PSA 58.78, QED 0.75
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: XYIXAYZRODGJNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.33, ALogP 2.53, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccccc12
InChIKey: PZIBGEDQFBLDIC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 336.78, ALogP 3.19, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12
InChIKey: SBVXZSHFMCCSAS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.58, QED 0.56
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12
InChIKey: UYCHPEHYZRXZBM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 316.36, ALogP 2.84, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIKey: RPLQRYPCSHTXPG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 350.81, ALogP 3.5, HBA 3, HBD 1, PSA 50.58, QED 0.58
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIKey: GGVXLBJAMQIBGF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 395.26, ALogP 3.6, HBA 3, HBD 1, PSA 50.58, QED 0.54
Compound (SMILES): C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2ccc(C)cc12
InChIKey: XFMOTJCJYLQUTR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.36, ALogP 2.84, HBA 3, HBD 1, PSA 50.58, QED 0.59
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12
InChIKey: PPHTUXPBIGXVAM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 303.32, ALogP 2.96, HBA 4, HBD 0, PSA 47.78, QED 0.42
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12
InChIKey: RQONTDPFYDPMDS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.34, ALogP 3.27, HBA 4, HBD 0, PSA 47.78, QED 0.42
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIKey: SMVXRLUVFPAKFW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.79, ALogP 3.92, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): C#CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIKey: GHIYZOAWPOFIFT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.24, ALogP 4.03, HBA 4, HBD 0, PSA 47.78, QED 0.38
Compound (SMILES): C#CCCOC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12
InChIKey: WZHFRHWIDPTFLO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.37, ALogP 3.66, HBA 4, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): C#CCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIKey: CIBJNRBEWIVMCT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.82, ALogP 4.31, HBA 4, HBD 0, PSA 47.78, QED 0.29
Compound (SMILES): C#CCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIKey: WSYJULVMQZWCGY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using octyl-beta-D-glucopyranoside as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.27, ALogP 4.42, HBA 4, HBD 0, PSA 47.78, QED 0.27
Compound (SMILES): Cc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: ADHFLARBYXCUAR-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 = 4500 nM (pChEMBL 5.349999904632568)
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: 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 = 33000 nM (pChEMBL 4.480000019073486)
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: 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 = 25000 nM (pChEMBL 4.599999904632568)
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: 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 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: 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 = 310 nM (pChEMBL 6.510000228881836)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 500 nM (pChEMBL 6.300000190734863)
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: 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 = 190 nM (pChEMBL 6.71999979019165)
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: 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 = 2180 nM (pChEMBL 5.659999847412109)
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: 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 = 870 nM (pChEMBL 6.059999942779541)
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: 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 = 320 nM (pChEMBL 6.5)
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: 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 = 720 nM (pChEMBL 6.139999866485596)
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: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of recombinant PRKACA (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(O)CN(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: UWPIDTMYKGDVLF-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.24, ALogP -0.01, HBA 6, HBD 3, PSA 133.01, QED 0.36
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 Mca-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys-(Dnp)-OH as substrate after 1 hr by fluorescence assay in presence of Brij-35
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.56, ALogP 1.32, HBA 6, HBD 3, PSA 88.15, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1
InChIKey: QWIZRVQUSUTBDP-XGAFWQRZSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.51, ALogP 5.42, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)CC1
InChIKey: OPPYZTDSUHHSDS-RUCARUNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.47, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: CEFWEMCITHXFEL-RUCARUNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.93, ALogP 5.77, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1
InChIKey: YFUMDMHYDJBKLH-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.51, ALogP 5.12, HBA 5, HBD 2, PSA 84.34, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1
InChIKey: JEBGMABYMIEDAP-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.58, ALogP 4.52, HBA 6, HBD 2, PSA 109.25, QED 0.53
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIKey: SFMSQUNHLFRIGN-RUCARUNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.48, ALogP 5.02, HBA 6, HBD 2, PSA 118.25, QED 0.4
Compound (SMILES): Nc1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1
InChIKey: KPLQVUMASFPJMG-RUCARUNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.5, ALogP 4.7, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): Nc1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1[N+](=O)[O-]
InChIKey: RFOKLKNGIPKNDF-JCNLHEQBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.5, ALogP 4.6, HBA 7, HBD 3, PSA 144.27, QED 0.27
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccc4[nH]ccc4c3)n2)CC1
InChIKey: FTSBPCUBGAGEDB-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.52, ALogP 5.59, HBA 4, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccco3)n2)CC1
InChIKey: OCKOIJVAHMEKGM-JCNLHEQBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.44, ALogP 4.71, HBA 5, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3cccnc3)n2)CC1
InChIKey: FWQQDNOVVCTIAT-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.47, ALogP 4.51, HBA 5, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccncc3)n2)CC1
InChIKey: BWVSJNJIHSBPIO-RUCARUNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.47, ALogP 4.51, HBA 5, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccoc3)n2)CC1
InChIKey: WOHXDXWFCQNYHE-JCNLHEQBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.44, ALogP 4.71, HBA 5, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: UVMHVBWGXWQOLU-XUTJKUGGSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.53, ALogP 5.06, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(Nc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: FPPFUGYLWPKNTA-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.5, ALogP 5.19, HBA 5, HBD 3, PSA 87.14, QED 0.5
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(NC3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: LPBCIGZAKGGGLR-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 4313 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.55, ALogP 5.19, HBA 5, HBD 3, PSA 87.14, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(N3CCOCC3)n2)CC1
InChIKey: JEALVNJTPRAPPK-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.28, HBA 6, HBD 2, PSA 87.58, QED 0.77
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: UIENTHYMVFALRL-XUTJKUGGSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.54, ALogP 4.46, HBA 5, HBD 3, PSA 92.93, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: CCPFNVNPUVMGTQ-AQYVVDRMSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.57, ALogP 4.72, HBA 5, HBD 3, PSA 78.94, QED 0.48
Compound (SMILES): CS(=O)(=O)NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: GPMXVZNIDVKQNM-AQYVVDRMSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 493.63, ALogP 4.05, HBA 7, HBD 3, PSA 113.08, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)C(F)(F)F)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: UCPFVTBNZFWMBT-XUTJKUGGSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 547.6, ALogP 4.94, HBA 7, HBD 3, PSA 113.08, QED 0.35
Compound (SMILES): NNC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: PELRRIOYIGYKPB-XUTJKUGGSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.56, ALogP 3.96, HBA 6, HBD 4, PSA 104.96, QED 0.24
Compound (SMILES): Cc1ccccc1CNc1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1
InChIKey: KFGPASAISLJYTH-XUTJKUGGSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 9288 nM (pChEMBL 5.03000020980835)
Descriptors: MW 429.57, ALogP 4.77, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3F)cc(-c3ccccc3)n2)CC1
InChIKey: LQRNKEZOAHHVCH-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Cl)cc(-c3ccccc3)n2)CC1
InChIKey: RRFSUMSZRWEGBA-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 6939 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.99, ALogP 5.11, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Br)cc(-c3ccccc3)n2)CC1
InChIKey: WUOGZLXVFHDYKB-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 7108 nM (pChEMBL 5.150000095367432)
Descriptors: MW 494.44, ALogP 5.22, HBA 5, HBD 3, PSA 92.93, QED 0.4
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1
InChIKey: OGEBNCUUWACNHB-KESTWPANSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.57, ALogP 4.47, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1
InChIKey: DMRQPTAFLCLOQN-XYWHTSSQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 429.57, ALogP 4.77, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc(F)c3)cc(-c3ccccc3)n2)CC1
InChIKey: ODZFQCWHYIJAPX-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 92.93, QED 0.48