lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: UKZQAPQRIDWZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.43, ALogP 4.44, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C
InChIKey: FLRZCGZOXGSCNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 1881 nM (pChEMBL 5.730000019073486)
Descriptors: MW 313.44, ALogP 4.28, HBA 3, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C
InChIKey: BGFKVHMAXAORKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C
InChIKey: QFKHXFSKJAJGEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCCO)c3ccccc23)C1(C)C
InChIKey: AFWBYMXUEMOBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.47, ALogP 4.67, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RENOYULSYYKUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.41, ALogP 4.15, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccsc3)c3ccccc23)C1(C)C
InChIKey: KWTXZVBKQWNQBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCC1
InChIKey: BKMZISGAQBQGPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 340.47, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ARYJPFLXYGJGJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.53, ALogP 5.51, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: HMOPMYJKQNREEU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.59, ALogP 4.81, HBA 6, HBD 2, PSA 93.21, QED 0.4
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3nsc(Cl)n3)c3ccccc23)C1(C)C
InChIKey: MQXCAMSGAGAYKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.94, ALogP 5.25, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F
InChIKey: ACLHVQFTZBYNIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.38, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: PWHNQETUZBGJRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.52, ALogP 4.23, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccccn3)c3ccccc23)C1(C)C
InChIKey: BRJKUDRVPYJFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1
InChIKey: VFBDLAVMFPXUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.49, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): CC[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-WGSAOQKQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: BBFYMAXRHYOFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 366.29, ALogP 4.83, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MOBWRRIAIHYXLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: WVHIAQROMOAWTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.51, ALogP 5.32, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: WBROYFRREDXBEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.5, ALogP 5.08, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MXYGYXJITVPIQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.44, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NIMZZWGHIZCSPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.54, ALogP 5.65, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccncc3)c3ccccc23)C1(C)C
InChIKey: VJRKAFPJRKTWQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC(C3)O1)C2
InChIKey: OMGBHSJGIZWCCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN)c3ccccc23)C1(C)C
InChIKey: QKJAICLUPJKFRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.4, ALogP 3.46, HBA 3, HBD 1, PSA 48.02, QED 0.87
Compound (SMILES): CN(C)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: YDYHNPCJDOAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.46, ALogP 4.07, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOC3)c3ccccc23)C1(C)C
InChIKey: RKJJVEGZZUFFPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.45, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: BNAHRZBQOFOAKQ-MXVIHJGJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.62, HBA 4, HBD 0, PSA 34.47, QED 0.68
Compound (SMILES): CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BKFRFHCIZQYHLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 283.42, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3)c3ccccc23)C1(C)C
InChIKey: MQPONNJJCYUNBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCC3)c3ccccc23)C1(C)C
InChIKey: MMUASABJIUTYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COC(=O)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ANOMNNUJQGKDNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 327.42, ALogP 4.07, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RRANDYHKXBZJMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.48, ALogP 5.27, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCn3cccc3)c3ccccc23)C1(C)C
InChIKey: MTQZKYPRMZHIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.46, ALogP 5.01, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CC(F)(F)C1(F)F
InChIKey: ZCNIUENUNVHIIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.37, ALogP 3.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CC1(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: HJXCSZMIFFJCCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.3, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: WHHNPKDWXUKGLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 297.44, ALogP 5.31, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.47, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1(C)C
InChIKey: MTSXZJMASRYJFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.46, ALogP 5.55, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIKey: SNHBDICPEUWKFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.56, ALogP 3.9, HBA 8, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UULHHVIKSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: QCMYAVMNHSOOKW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 332.47, ALogP 5.37, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: FZOPTRUFUOFHSM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 338.52, ALogP 5.9, HBA 1, HBD 0, PSA 13.14, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: CHXGLJOIUDBPTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.43, ALogP 4.33, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-ZOLWKPHLSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UGKGYDQZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CHHRPKMGZRRHBF-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QMJQHTTXRJIVJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.87, ALogP 5.38, HBA 5, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-DENIHFKCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-SIKLNZKXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1
InChIKey: GTXZQPRWWKNJQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 317.43, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1
InChIKey: WHZBQLWHOPDIPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.48, ALogP 5.76, HBA 2, HBD 0, PSA 16.38, QED 0.71
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-WCRWPNQISA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: GYFKBVBCLVBDJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.48, ALogP 5.88, HBA 5, HBD 2, PSA 102.09, QED 0.31
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: RYCUVZMYBSSMAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-KFWGXXPESA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: KVJBFFFRSBLVFJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.47, ALogP 4.48, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2
InChIKey: YOLTZIVRJAPVPH-MJLGCCKJSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Antagonist activity at GPR30 in human SKBr3 cells assessed as inhibition of E2-mediated calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.25, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SNMHDHJEXUFVCO-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2
InChIKey: VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Binding affinity to GPR30 in human Hec50 cells by competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.28, ALogP 5.21, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCNC(=N)N
InChIKey: ACPMDCNBPZRQGO-FIXSFTCYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 659.84, ALogP -1.75, HBA 7, HBD 13, PSA 302.1, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1CCN(C(=N)N)CC1
InChIKey: LEEIZVYTIHJJNF-GNKBHMEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 685.88, ALogP -1.41, HBA 7, HBD 12, PSA 293.31, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YGMAIAXBJLVVLI-KLJDGLGGSA-N
Target: Neuroendocrine convertase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16519
Assay: Inhibition of human PC2 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 678.84, ALogP -0.53, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: QMAXHSLPLMYIPN-YCVJPRETSA-N
Target: Neuroendocrine convertase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16519
Assay: Inhibition of human PC2 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 714.96, ALogP 1.36, HBA 7, HBD 12, PSA 290.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UXEFAKYOWKPLSZ-ACRUOGEOSA-N
Target: Neuroendocrine convertase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16519
Assay: Inhibition of human PC2 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 602.75, ALogP -1.76, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1
InChIKey: ZRYRCGNOGWVLFU-RZDMPUFOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1
InChIKey: WURAKPAOMDMLLY-DOEKTCAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 434.53, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIKey: GORYZYUNDWMPJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 444.58, ALogP 6.84, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1
InChIKey: AQSSOHCJSACXEG-AYRHNUGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cc1ccccc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: LSQYYAVMYBZCPY-DOEKTCAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1
InChIKey: BNACLTNZCKWBBX-ACIOBRDBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 366.48, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1
InChIKey: VKMOUZMRRMPZAB-AYRHNUGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.56, ALogP 6.22, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCOCC1
InChIKey: XIEBKQNZRFBICJ-ZKMPZPQNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 410.53, ALogP 5.07, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Cc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1
InChIKey: PZXDYRZHRISNBO-DOEKTCAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: YXQPDNYJXVGIES-SDUSCBPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.48, ALogP 5.77, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)cc1
InChIKey: AKMUGEXFTSZYPE-AYRHNUGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 436.96, ALogP 6.45, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: UUGJKSUOOIUEHL-TUSQITKMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FVNUALGZXXEUEP-OEMFJLHTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 382.52, ALogP 5.69, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): C=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C
InChIKey: HJWUJOGTYFVHKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.45, ALogP 4.83, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccc(C#N)c1
InChIKey: IKXOBEWAISCCOS-DOEKTCAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIKey: ZDVQXHDMHSUXJJ-TUSQITKMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
InChIKey: FBHBBILQSLGKPC-IGKWTDBASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 442.99, ALogP 6.52, HBA 4, HBD 1, PSA 38.05, QED 0.5
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1
InChIKey: IENLGDURJWOKSY-DOEKTCAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: VPZJTZXCPYAMHY-OEMFJLHTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1nccs1
InChIKey: GVBOTHWKQLHFHQ-VJBMBRPKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 409.53, ALogP 5.26, HBA 5, HBD 1, PSA 50.94, QED 0.64
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1
InChIKey: GZRLYBKRWQKXFO-TUSQITKMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccs1
InChIKey: VQXYALIFGGOXRU-OYDLWJJNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FBQILQSOCPDASN-ACIOBRDBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 366.48, ALogP 5.22, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1
InChIKey: XLURXWJLPIJEJT-ZKMPZPQNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: PGLJJNSAIGTCHX-OEMFJLHTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 382.52, ALogP 5.83, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1
InChIKey: WXYPXNYCWKYRQT-ZKMPZPQNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: NQDZXGBUJMRXDE-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of ITAC from CXCR3 receptor in mouse whole blood assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 653.7, ALogP 6.26, HBA 7, HBD 0, PSA 108.43, QED 0.21
Compound (SMILES): C[35S](=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: DWURZHBEXYXPMW-GLTMZICQSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6T3U4
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from recombinant mouse NPC1L1 expressed in HEK cells by single tube filtration assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 698.72, ALogP 1.22, HBA 10, HBD 6, PSA 203.16, QED 0.12
Compound (SMILES): [3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QVUSMROKGZCDDR-SUSVGSBASA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6T3U4
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from recombinant mouse NPC1L1 expressed in HEK cells by single tube filtration assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 567.57, ALogP 2.31, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1CC(NCCF)C(CC(C)C)CN1CC2
InChIKey: YMERYCTWSIREBR-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 364.51, ALogP 3.6, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: WIVGIKIKQHUFOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Displacement of [3H]quisqualate from human mGluR1 quisqualic acid binding site
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.84, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1541.55
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: SDLSVMUKJMMARH-WUJWULDRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.47, ALogP 3.34, HBA 4, HBD 3, PSA 75.38, QED 0.6
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: ZEIYGHCLSNJBKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: OTCAUALNGZOKLN-LWKPJOBUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.53, ALogP 4.12, HBA 4, HBD 3, PSA 75.38, QED 0.5
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1
InChIKey: JJTYWBMDLBXULI-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52