lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C#Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JXMJPZCIOKHHSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.52, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.37
Compound (SMILES): Cc1ccc(CCc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: IAESPAJDWLVCFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 537.58, ALogP 5.12, HBA 4, HBD 2, PSA 88.16, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1CCc1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WUWWDKOTAMMDBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 541.54, ALogP 4.96, HBA 4, HBD 2, PSA 88.16, QED 0.38
Compound (SMILES): Nc1nc(Cc2ccccc2O)nc2cn(-c3ccccc3)nc12
InChIKey: ZWUYFHCLRNNJEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1ncnc2cn(-c3ccccc3)nc12
InChIKey: COEIPYGQWWKYSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: COXPMWASVSNHJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 239.28, ALogP 1.96, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Nc1nc(Cc2ccc3c(c2)OCO3)nc2cn(-c3ccccc3)nc12
InChIKey: GDAMMKRSQJDKCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 345.36, ALogP 2.72, HBA 7, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): COc1ccccc1Cc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: OYGJIKRTCDDVRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.38, ALogP 3, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1cccc(Cc2nc(N)c3nn(-c4ccccc4)cc3n2)c1
InChIKey: PBMYJLFBUPGSTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.38, ALogP 3, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): Nc1nc(Cc2ccccc2F)nc2cn(-c3ccccc3)nc12
InChIKey: RGBNONBGSOJVQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.34, ALogP 3.13, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(Cc2ccccc2Cl)nc2cn(-c3ccccc3)nc12
InChIKey: RMRJZSGPWQFTGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 335.8, ALogP 3.64, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1nc(Cc2cccc(O)c2)nc2cn(-c3ccccc3)nc12
InChIKey: HBCWGZIBWZBFED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1nc(/C=C/c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: LJQDDLDNPRPDEF-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.36, ALogP 3.57, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): COc1ccc(CCc2nc(N)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: COFHYHXQIXJVNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.41, ALogP 3.19, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): Nc1nc(CCc2ccc(O)cc2)nc2cn(-c3ccccc3)nc12
InChIKey: NNGWGTIFJWXIKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.38, ALogP 2.89, HBA 6, HBD 2, PSA 89.85, QED 0.6
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: QXNZRRSDCMNJDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 329.41, ALogP 3.57, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): COc1ccccc1CCCc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: PPZARYOCIWUJNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): COc1cccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)c1
InChIKey: ZCPXGQGRCJYMLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): COc1ccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: JVYZZVMFKUDDFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): Nc1nc(CCCc2ccccc2O)nc2cn(-c3ccccc3)nc12
InChIKey: BKWRHOCWDPOKTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Nc1nc(CCCc2cccc(O)c2)nc2cn(-c3ccccc3)nc12
InChIKey: SHQKGVUFKLDRQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Nc1nc(CCCc2ccc(O)cc2)nc2cn(-c3ccccc3)nc12
InChIKey: OOMFSONRFBINNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): CCOC(=O)c1c(N)sc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC
InChIKey: QPLROSXPONMUPM-DJKKODMXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP-1B (unknown origin) using pNPP substrate measured after 30 mins
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.41, ALogP 3.34, HBA 9, HBD 1, PSA 134.12, QED 0.33
Compound (SMILES): CCOC(=O)c1c(N)sc(/N=C/c2ccc(Br)cc2)c1C(=O)OCC
InChIKey: QLNVQIYEFCXSEP-AWQFTUOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP-1B (unknown origin) using pNPP substrate measured after 30 mins
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 425.3, ALogP 4.2, HBA 7, HBD 1, PSA 90.98, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N)sc(/N=C/c2ccc(N(C)C)cc2)c1C(=O)OCC
InChIKey: LMJJJXNEZQRGLR-SRZZPIQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP-1B (unknown origin) using pNPP substrate measured after 30 mins
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.48, ALogP 3.5, HBA 8, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CCOC(=O)c1c(N)sc(/N=C/c2ccc([N+](=O)[O-])o2)c1C(=O)OCC
InChIKey: QMKAYZHRSPRJDY-REZTVBANSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP-1B (unknown origin) using pNPP substrate measured after 30 mins
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.37, ALogP 2.94, HBA 10, HBD 1, PSA 147.26, QED 0.33
Compound (SMILES): CCOC(=O)c1c(N)sc(/N=C/c2cccs2)c1C(=O)OCC
InChIKey: DGNAHGQXCGFUSS-CAOOACKPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP-1B (unknown origin) using pNPP substrate measured after 30 mins
Measurement: IC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 352.44, ALogP 3.5, HBA 8, HBD 1, PSA 90.98, QED 0.63
Compound (SMILES): Cc1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: BXIIFXYGDMSEMO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.46, ALogP 4.38, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cc1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1
InChIKey: FRQUJSFXORWQHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.42, ALogP 3.86, HBA 5, HBD 0, PSA 48.01, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: HRNULPRQCFJBRP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.49, ALogP 4.24, HBA 7, HBD 0, PSA 74.31, QED 0.38
Compound (SMILES): CCOC(=O)c1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1
InChIKey: KUGHRAHSLFOUTN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.45, ALogP 3.73, HBA 7, HBD 0, PSA 74.31, QED 0.42
Compound (SMILES): Cn1cc(-c2ccccc2)nc1CCc1cc2ncccc2c2cc(C(F)(F)F)nn12
InChIKey: LJVSBBFVTOXDPW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.43, ALogP 5.09, HBA 5, HBD 0, PSA 48.01, QED 0.41
Compound (SMILES): COCc1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: ILIRNCNYSWYGAS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.48, ALogP 4.21, HBA 6, HBD 0, PSA 57.24, QED 0.43
Compound (SMILES): Cc1cc2c3ccncc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: QFKBKBDWSBQPKB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.46, ALogP 4.38, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cc1cc2c3cnccc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: SBLADHMPNVHYCB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.46, ALogP 4.38, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cc1cc2c3cnccc3cc(CCc3nc4ccccc4n3C)n2n1
InChIKey: PIJWWJLVISVNPQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.42, ALogP 3.86, HBA 5, HBD 0, PSA 48.01, QED 0.5
Compound (SMILES): Cc1cc2c3ccccc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1
InChIKey: BWAVCWOIDAVRCM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.47, ALogP 4.98, HBA 4, HBD 0, PSA 35.12, QED 0.45
Compound (SMILES): Cc1cc2c3ccccc3cc(CCc3nc4ccccc4n3C)n2n1
InChIKey: SSDVSQUNASSUPI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 4.47, HBA 4, HBD 0, PSA 35.12, QED 0.49
Compound (SMILES): Cl.O=C1CNCCCN1c1ccc(Cl)c(Cl)c1
InChIKey: GJZAPYUNMABLBD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 259.14, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC1CNCC(=O)N(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: MTYNQRLUWCXWLL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 273.16, ALogP 2.57, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cl.O=C1CNCC(F)(F)CN1c1ccc(Cl)c(Cl)c1
InChIKey: OTPNPTZDWITNTA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.12, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1CCNCC(=O)N1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: RLSDCBVRAGSYCJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1CCN(c2ccc(Cl)c(Cl)c2)C(=O)CN1.Cl
InChIKey: LUYDHJNQCRADNJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CCCN(c2ccc(Cl)c(Cl)c2)C(=O)C1.Cl
InChIKey: IYQPFLICRCNMTK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 273.16, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIKey: UGMVHZUXVSBGFN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIKey: UMZZJUZWLRKJTC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 287.19, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: MASFTFKGBFXWJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 268.36, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-YDALLXLXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-UTONKHPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)c1sc2ncccc2c1-c1ccccc1
InChIKey: ZKSBQGIGXSVVBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.45, ALogP 5.78, HBA 3, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): COc1ccc(CCC(=O)c2sc3ncccc3c2-c2ccccc2)cc1
InChIKey: JRROZBAWFHTTRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.48, ALogP 5.79, HBA 4, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): O=C(CCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccccc1
InChIKey: TVQPYEVOIJXMFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.44, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.41
Compound (SMILES): O=C(CCc1cccc(F)c1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIKey: VEBQAYDOROKCEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.43, ALogP 6.06, HBA 3, HBD 0, PSA 29.96, QED 0.39
Compound (SMILES): O=C(CCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIKey: UVPZXKOXBCKAQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.43, ALogP 6.06, HBA 3, HBD 0, PSA 29.96, QED 0.39
Compound (SMILES): O=C(OCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: XVCRRJUPZBQECG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.86, ALogP 6.11, HBA 4, HBD 0, PSA 39.19, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIKey: GHDMPHUWTMIYHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.42, ALogP 5.17, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIKey: AESHPDOJWHYGAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.4, ALogP 5.67, HBA 3, HBD 0, PSA 29.96, QED 0.44
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: SQGSOXLILUBSGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.86, ALogP 6.18, HBA 3, HBD 0, PSA 29.96, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: HRULVFZMZKQTBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 420.34, ALogP 6.1, HBA 4, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: KOOGMTWQJLVJND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.67, ALogP 2.76, HBA 5, HBD 0, PSA 78, QED 0.55
Compound (SMILES): N[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-NHYDCYSISA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Binding affinity to serine recemase (unknown origin)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 149.1, ALogP -2.16, HBA 4, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: AIRKVCAYPWVTEI-BQIFNABASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.72, ALogP 2.93, HBA 9, HBD 3, PSA 109.75, QED 0.3
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccc(O)cc1)NC2=O
InChIKey: MYZPAEFNFJXMAN-VCQYNLKMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 560.72, ALogP 2.64, HBA 10, HBD 4, PSA 129.98, QED 0.25
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1c[nH]cn1)NC2=O
InChIKey: BTCGBXANODJFOB-CIDTVBPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.69, ALogP 1.65, HBA 10, HBD 4, PSA 138.43, QED 0.26
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O
InChIKey: MWFOONMNVBPVQC-IRUIRIKDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.64, ALogP 1.16, HBA 10, HBD 4, PSA 147.05, QED 0.26
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCN)NC2=O
InChIKey: UPHGDUASWFHVLG-CMAFZDKKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.67, ALogP 1.04, HBA 10, HBD 4, PSA 135.77, QED 0.27
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCN)NC2=O
InChIKey: CMRYZGNLUGDJIV-XZKJIUSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 511.7, ALogP 1.43, HBA 10, HBD 4, PSA 135.77, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: GWEVPILGTKKVAZ-QGKFPQEJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 597.79, ALogP 2.6, HBA 11, HBD 4, PSA 148.08, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: GTUXNVSIYBGMNH-AFVUVFFESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 611.81, ALogP 2.99, HBA 11, HBD 4, PSA 148.08, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)n1cnc(C[C@@H]2NC(=O)[C@]3(C)CSC(=N3)c3csc(n3)CNC(=O)C[C@@H](/C=C/CCS)OC2=O)c1
InChIKey: ZZWAMCDLANIKAG-JJNYADFFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 634.81, ALogP 2.91, HBA 13, HBD 3, PSA 153.87, QED 0.26
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccccc1
InChIKey: MIRWEIGYCKRCPY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCN(NS(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: OCCJQURZMJLUGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.68, ALogP 2.26, HBA 6, HBD 1, PSA 90.03, QED 0.55
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCN(CS(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: XKXWQBJMLRIFKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.7, ALogP 2.8, HBA 6, HBD 0, PSA 78, QED 0.51
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCS(=O)(=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: AYJATBXGTYNDDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.63, ALogP 2.91, HBA 5, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: YWZUJZQGDDOLAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.56, ALogP 3.51, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: UNFKKRWCVCSPTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 415.6, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: MMKGTEGHFOWROP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.59, ALogP 3.64, HBA 4, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): COC1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: UMMLIEBQYSZRQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.61, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(C#N)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: KMYLNORLILVEAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 425.6, ALogP 4.41, HBA 4, HBD 0, PSA 64.41, QED 0.63
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: IIEPXTQDMOYKTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.61, ALogP 3.38, HBA 4, HBD 1, PSA 83.71, QED 0.64
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(C(=O)N(C)C)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: AQTVHKSLENLSJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.67, ALogP 3.98, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 443.61, ALogP 3.34, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): COC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: PFPGPDIWXXIYIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.61, ALogP 3.56, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC(=O)NC1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: JLHZYHYEXCHGKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.64, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: KIHDXHLXSMPQSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.6, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CJNJFDAOALULTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.61, ALogP 3.49, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3COC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: HIQFMVVGXZRNCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 443.57, ALogP 2.09, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): CCCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VKDYEAOUPFILCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: QBHMBDZJVDBYGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: RQACVPGAZUWYCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.57, ALogP 2.85, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: DRFNYVHBYXSNIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.56, ALogP 2.71, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: MBOQHZCUORBTLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.53, ALogP 3.25, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): COCCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: KFMGZDRDOPHRIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.59, ALogP 2.33, HBA 5, HBD 0, PSA 70.16, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CCN(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: VGTQTSLPFZYXJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.63, ALogP 2.25, HBA 5, HBD 0, PSA 64.17, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: FEBMNLXMXZSWDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.53, ALogP 2.32, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC#N)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: JCFSEUFOXRNQIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.54, ALogP 2.21, HBA 5, HBD 0, PSA 84.72, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: QCBLSHAEIUIFAE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIKey: KEVJKDBCPQDEBA-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: WTSAAUUUGXKFGS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 372.47, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccc(OC)c(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: YWXSEZVUTCEGSS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.44, ALogP 4.52, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(C)C)c2)c1
InChIKey: YLARKTUNDQFJEL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.47, ALogP 5.29, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: MZGFSZQYZLQRNF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1cc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)ccn1
InChIKey: ZOQPJCLETYYEJR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72