lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)c1.O=C([O-])C(F)(F)F
InChIKey: DDDQRAOCRZDYEI-UNGNXWFZSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.61, ALogP 5.01, HBA 3, HBD 0, PSA 17.52, QED 0.23
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccccc1Cl.O=C([O-])C(F)(F)F
InChIKey: DLFIZYOVBDNTKM-UNGNXWFZSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.03, ALogP 5.66, HBA 2, HBD 0, PSA 8.29, QED 0.22
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1cccc(Cl)c1.O=C([O-])C(F)(F)F
InChIKey: IOLRMCKVYPVAJM-BNSHTTSQSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 500.03, ALogP 5.66, HBA 2, HBD 0, PSA 8.29, QED 0.22
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: KVUKDCFEXVWYBN-FMBIJHKPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) after 90 to 180 mins by beta-arrestin assay
Measurement: EC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 273.42, ALogP 4.34, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: CRPPMKFSMRODIQ-FMBIJHKPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 289.42, ALogP 3.45, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: CRPPMKFSMRODIQ-JDXPBYPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 289.42, ALogP 3.45, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(O)CO
InChIKey: KJKPLXHQKKPHTL-ZWQWEHNQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 279.38, ALogP 1.87, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)(C)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: KAOYDGWFNVQWFV-GPACABEUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in African green monkey COS7 cells assessed as stimulation of cAMP production
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 3311.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MSGXPAQHUJPBRQ-WXQLWBHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in African green monkey COS7 cells assessed as stimulation of cAMP production
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3281.73
Compound (SMILES): Nc1nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
InChIKey: YFTJOYZLYVUUOD-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In situ inhibition of GRAFTase in human KB cells assessed as incorporation of [14C]-glycine into [14C]-formyl GAR preincubated for 30 mins followed by [14C]-glycine addition measured after 15 mins
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 407.43, ALogP 0.76, HBA 6, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
InChIKey: MZFFIVGWDCAMQT-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In situ inhibition of GRAFTase in human KB cells assessed as incorporation of [14C]-glycine into [14C]-formyl GAR preincubated for 30 mins followed by [14C]-glycine addition measured after 15 mins
Measurement: IC50 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.45, ALogP 1.15, HBA 6, HBD 6, PSA 191.26, QED 0.26
Compound (SMILES): Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
InChIKey: OXCYOGOEPBVZSJ-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In situ inhibition of GRAFTase in human KB cells assessed as incorporation of [14C]-glycine into [14C]-formyl GAR preincubated for 30 mins followed by [14C]-glycine addition measured after 15 mins
Measurement: IC50 = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.48, ALogP 1.54, HBA 6, HBD 6, PSA 191.26, QED 0.24
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: DRHLXNRAFXVHOY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(Br)c2)cc1
InChIKey: PDMOYKGLCNMRHK-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.29, ALogP 4.77, HBA 6, HBD 2, PSA 104.01, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
InChIKey: XNYCWWRRJOIVBY-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.84, ALogP 4.66, HBA 6, HBD 2, PSA 104.01, QED 0.62
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: BRMQUCUHSDODTM-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.42, ALogP 4.31, HBA 6, HBD 2, PSA 104.01, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: FSXCIDJKULZKSB-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 512.18, ALogP 5.53, HBA 6, HBD 2, PSA 104.01, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(C(F)(F)F)c2)cc1
InChIKey: ISBRQZZVZNNMKS-WCWDXBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.39, ALogP 5.02, HBA 6, HBD 2, PSA 104.01, QED 0.56
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
InChIKey: DZTGIRNXWSZBIM-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki < 85 nM (pChEMBL 7.071000099182129)
Descriptors: MW 383.43, ALogP 3.89, HBA 7, HBD 3, PSA 130.03, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O
InChIKey: PJXWUXARDBIOKJ-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.46, ALogP 4.2, HBA 7, HBD 3, PSA 130.03, QED 0.44
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(Cl)c1O
InChIKey: NPQKWPKFRWMJFA-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.88, ALogP 4.55, HBA 7, HBD 3, PSA 130.03, QED 0.41
Compound (SMILES): COc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
InChIKey: ZWOSMSLARGAJPG-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.43, ALogP 3.59, HBA 8, HBD 3, PSA 139.26, QED 0.43
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)nc(C)c1O
InChIKey: PZRYRGCGKZCRRU-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.43, ALogP 4.02, HBA 7, HBD 2, PSA 116.9, QED 0.65
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c(C)c1O
InChIKey: PRFAPNBSAKGDHK-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.46, ALogP 4.32, HBA 7, HBD 2, PSA 116.9, QED 0.62
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(O)c1O
InChIKey: UWZXCLGIJGVSCA-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.42, ALogP 4.02, HBA 7, HBD 3, PSA 124.24, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
InChIKey: CBORMFPBQPCDNJ-FMQUCBEESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.39, ALogP 3.71, HBA 7, HBD 3, PSA 124.24, QED 0.47
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2)cc(C)c1O
InChIKey: WNCKBBYSIBZELD-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.89, ALogP 5.27, HBA 6, HBD 2, PSA 104.01, QED 0.55
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Br)cn3)cc2)cc(C)c1O
InChIKey: HLZXDZBEEGLJKL-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 461.34, ALogP 5.38, HBA 6, HBD 2, PSA 104.01, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3cc(C)c(O)c(C)c3)cc2)nc1
InChIKey: DPZYMTMUTWSZOW-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.47, ALogP 4.63, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3cc(C)c(O)c(C)c3)cc2)cc1
InChIKey: HFLAYZFLAUGYSL-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.48, ALogP 5.23, HBA 6, HBD 2, PSA 100.35, QED 0.54
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc(C)c1O
InChIKey: TXXXOOBUYYCCJA-OCEACIFDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.45, ALogP 6.24, HBA 5, HBD 2, PSA 91.12, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(N)=O)cc3)cc2)cc(C)c1O
InChIKey: VNVJHLJKSREUHH-WCWDXBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 424.48, ALogP 4.32, HBA 6, HBD 3, PSA 134.21, QED 0.51
Compound (SMILES): Cc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: ICMCSLDPMGONCF-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.36, ALogP 2.53, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Clc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: IGHXRKDKKKMZEO-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.77, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: RAILHHVYJQPGHG-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.39, ALogP 2.43, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): Cc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: NICPAYDHPZEEMW-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 296.35, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): COc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: WMCQLMHGBWMGAH-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.34, ALogP 2.37, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): C(#Cc1cncc(OCC2CCC2)c1)c1ccccc1
InChIKey: IMFDMIVNQKDGNA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 3.66, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCCNCCOc1cncc(C#Cc2ccccc2)c1
InChIKey: PUDDTQKAZMIOOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 280.37, ALogP 2.86, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): C(#Cc1cncc(OC[C@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CN1CC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: HCZDWLWWAVVIPY-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 278.36, ALogP 2.56, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C(#Cc1cncc(OC[C@@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Fc1ccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: JJGHHIDGFGERGB-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: QVWSFGUFLKUANW-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: CYQKWJWBZBKTDK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: VEPRZVRBPWNJOZ-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.31, ALogP 2.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): FC(F)(F)c1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: AIARDFWQNXMLKK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.32, ALogP 3.24, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: PNIGSYVPVQBQOJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 284.22, ALogP 2.21, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2c(Cl)cccc2-n2c1nc1ccccc1c2=O
InChIKey: SXBMVQSPFHEBPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)c3cc(F)ccc3N12
InChIKey: BDLZXBGLTVZJBC-ZIAGYGMSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine release after 5 hrs by spectrophotometry
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 270.26, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3cc(-c4ccccc4)nn3)cc1c2=O
InChIKey: NESZVNPCJQRNKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine release after 5 hrs by spectrophotometry
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 423.41, ALogP 3.38, HBA 7, HBD 0, PSA 82.67, QED 0.44
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3cc(C4CC4)n(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: SRTAYMOEKZXGSO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.56, ALogP 4.7, HBA 9, HBD 2, PSA 88.75, QED 0.4
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(NCC3CN(Cc4c(F)cccc4F)C(=O)O3)s2)n1
InChIKey: CYBRTJWKDSMQDV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.52, ALogP 3.27, HBA 9, HBD 2, PSA 100.47, QED 0.55
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: PNXJILROTGRTDU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.51, ALogP 3.33, HBA 9, HBD 2, PSA 105.82, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(C(=O)N(C)C)cc4)c3)cc2)ccn1
InChIKey: MGRLSJPMHBAXAZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.58, ALogP 6.17, HBA 3, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(C(=O)O)cc4)c3)cc2)ccn1
InChIKey: DMMWVXKAPRHPJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 6.16, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)ccn1
InChIKey: RKYQWAAUMMHIQV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.36, ALogP 5.67, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)ccn1
InChIKey: UWEFACZYXIJILX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.36, ALogP 5.67, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)ccn1
InChIKey: RYQOUKAYQAWGBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.37, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(N(C)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZCIDEKTYEDYSJM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 6.3, HBA 2, HBD 0, PSA 33.2, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: YEYUVOQHAXXRSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.36, ALogP 6.74, HBA 2, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(C(=O)NC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: HDNOTHHBPBIFES-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 6.59, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)ccn1
InChIKey: VDDYCTONEBMNJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.85, ALogP 4.68, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: RILZERRVTGGOEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.85, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CLRDMKCKPDGJDR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.53, ALogP 5.14, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)n3)cc2)ccn1
InChIKey: VOZUXMASKSBVTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.39, ALogP 6.23, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: IWKLVNDMNBDAIL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.37, ALogP 5.77, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(CC(C)C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: TXQZSXOFAACSKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 494.48, ALogP 7.86, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: UYTUSHCIPWJEBU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.43, ALogP 7.01, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cc(C#N)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZNLZIRXYPHVJII-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.41, ALogP 5.69, HBA 3, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: INBQPEQENJJSJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.46, ALogP 5.42, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1cccc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: YRZLFZZRHOSEGI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.43, ALogP 5.11, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ncccn2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: YDNYPKDLLNMZPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cncnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: NDSORUPSARDZBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: KUZUQSLQWYRGST-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.3, ALogP 5.16, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: YMYLYYGGKKEUPE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.4, ALogP 5.9, HBA 3, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-c1ccnc(C)c1
InChIKey: XZMUYSPRDBWSMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.43, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): COc1cc(-c2ccnc(C)c2)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBKISNMTKAPFLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.43, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): C=Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: NIYDALVYCLIMEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.41, ALogP 6.23, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: WAKFEUQVWCWZCS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.43, ALogP 6.15, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ITVVFGALQBNWTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 488.45, ALogP 6.54, HBA 3, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2)cc(C)c1O
InChIKey: STBJKDXYORRTEM-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.44, ALogP 4.76, HBA 6, HBD 2, PSA 104.01, QED 0.6
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(C)c1O
InChIKey: PYVCDUXKORLXIT-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.45, ALogP 5.36, HBA 5, HBD 2, PSA 91.12, QED 0.57
Compound (SMILES): COc1cc(/N=N/c2cc(C)c(O)c(C)c2)ccc1S(=O)(=O)Nc1ccccn1
InChIKey: ZQLWHZAQJSYSRK-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 412.47, ALogP 4.63, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2cc(Cl)c(O)c(Cl)c2)cc1
InChIKey: GSVATAACOLMIIC-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.28, ALogP 5.31, HBA 6, HBD 2, PSA 104.01, QED 0.54
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(Br)c1O
InChIKey: KCSFRNPOIBUWHU-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.31, ALogP 5.07, HBA 6, HBD 2, PSA 104.01, QED 0.53
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(Cl)c1O
InChIKey: KBKXBABMPWUUOW-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.86, ALogP 4.97, HBA 6, HBD 2, PSA 104.01, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)O)cc1/N=N/c1cc(C)c(O)c(C)c1
InChIKey: JZUHAWDNVURDFI-ISLYRVAYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.4, ALogP 4.29, HBA 5, HBD 2, PSA 99.32, QED 0.65
Compound (SMILES): Cc1cc(/N=N/c2cccc(S(=O)(=O)Nc3ccccn3)c2)cc(C)c1O
InChIKey: AXNRGDLGWUFGKG-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 40360 nM (pChEMBL 4.389999866485596)
Descriptors: MW 382.45, ALogP 4.62, HBA 6, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O
InChIKey: UPZISPNEBVCTRN-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 382.45, ALogP 4.62, HBA 6, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)cc(C)c1O
InChIKey: QPYMAZFGGFQMJU-BYYHNAKLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.48, ALogP 5.92, HBA 5, HBD 2, PSA 91.12, QED 0.44
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)N(C)c3ccccn3)cc2)cc(C)c1O
InChIKey: BZNOQPWEFIWTQI-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.47, ALogP 4.64, HBA 6, HBD 1, PSA 95.22, QED 0.64
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc(C)c1O
InChIKey: JOBJAZOZNJODIF-OCEACIFDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 449.45, ALogP 6.24, HBA 5, HBD 2, PSA 91.12, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3cc(Cl)ccn3)cc2)cc(C)c1O
InChIKey: NWRSZGDBXDGLBP-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.89, ALogP 5.27, HBA 6, HBD 2, PSA 104.01, QED 0.55
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cn3)cc2)cc(C)c1O
InChIKey: WJHLTPMNRRALNX-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.45, ALogP 4.32, HBA 7, HBD 3, PSA 141.31, QED 0.5
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChIKey: WCWFAMSTHLTRGT-JJFKZQFGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.03
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChIKey: WCWFAMSTHLTRGT-JFLFATDKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 501.03
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
InChIKey: ADRGMQYBPXHLCR-BUNLBPDVSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 547.13
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: JAINGMDYZCRCHP-PFLBIVCZSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 569.92
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: JAINGMDYZCRCHP-GMJOMIMCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 569.92
Compound (SMILES): COc1nn([C@@H](C)c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: FOBXOBRDWUCFFT-LBPRGKRZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn([C@H](C)c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: FOBXOBRDWUCFFT-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn([C@@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47