lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cccc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: VGCYLQAHCSEGLE-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 362.37, ALogP 2.49, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): CC(=O)c1ccc(-c2nnc(SCCCN3CCOC(c4ccc(C(F)(F)F)cc4)C3)n2C)cc1
InChIKey: YSOFLAUQLXWHBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 504.58, ALogP 5.26, HBA 7, HBD 0, PSA 60.25, QED 0.24
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: UOTFFOLRZJNLDZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.62, ALogP 3.7, HBA 8, HBD 1, PSA 103.34, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C#N)cc1
InChIKey: RWOJEGLVFGCYFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 487.55, ALogP 4.93, HBA 7, HBD 0, PSA 66.97, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: ODRXDASPVTXFDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 523.56, ALogP 4.29, HBA 7, HBD 1, PSA 86.27, QED 0.27
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1
InChIKey: PMZOPKCHYGDQPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.59, ALogP 5.71, HBA 8, HBD 0, PSA 69.21, QED 0.21
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-n2cnnc2)cc1
InChIKey: IHKSAHBRVXUIPJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.59, ALogP 4.64, HBA 9, HBD 0, PSA 73.89, QED 0.24
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1nccs1
InChIKey: LSTIDGGQGHFYCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.56, ALogP 4.51, HBA 8, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(F)cc3)C2)n1C
InChIKey: OENQQKMDIVNPMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.51, ALogP 3.47, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: OEUUCWVHNBAMPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.52, ALogP 4.35, HBA 8, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WMFCPIPAGHYFMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.54, ALogP 4.74, HBA 8, HBD 0, PSA 69.21, QED 0.34
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: YMRDVYNNWZFRFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.51, ALogP 4.49, HBA 8, HBD 0, PSA 69.21, QED 0.28
Compound (SMILES): Cc1ccc(C2CN(CCCSc3nnc(-c4ocnc4C)n3C)CCO2)cc1
InChIKey: HOXIFZKRDKLRKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.55, ALogP 3.64, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(Br)cc3)C2)n1C
InChIKey: GIJMBCTXZDHLHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: [3H]-Spiperone Binding Assay at hD3: [3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 l/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol., 266:79-8.
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.42, ALogP 4.1, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccsc1
InChIKey: AGPVWRLINFFKSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 468.57, ALogP 5.12, HBA 7, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccncc1
InChIKey: UBINCRXEPIVYFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 310.4, ALogP 1.63, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CCOc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: LORUERPJRBTXGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: CTAVPIVBPKKPBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 1.51, HBA 5, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: LLKBHELQOUHBSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.43, ALogP 1.94, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3ccncc3)CC2)c1C
InChIKey: PUFURIWRECAJCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 338.46, ALogP 2.25, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: VWYRKMWREYNOQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: JCCYAZCVHKZJFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: XVBMPLSZRRHPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: HGNFLYMGOTXLPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.29, ALogP 2.94, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): O=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccccc1Cl
InChIKey: TZUXYHYAMUNMQE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.85, ALogP 6.47, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): O=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: PYWMNHDIZDUFLI-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 524.85, ALogP 6.47, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): O=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LJASMNBCJZEIKW-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.85, ALogP 6.47, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CC(=O)O)C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)CCC2)cc1
InChIKey: QVQJFARLTWLXIJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 515.42, ALogP 5.69, HBA 4, HBD 1, PSA 98.47, QED 0.44
Compound (SMILES): COc1cccc(S(=O)(=O)N(CC(=O)O)C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)CCC2)c1
InChIKey: RCPBEZOLAIOBOK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 520.43, ALogP 5.82, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1ccccc1S(=O)(=O)N(CC(=O)O)C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1
InChIKey: UJYRIQWQCNGNNB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.43, ALogP 5.82, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1
InChIKey: LWYHAUSQQMAJRN-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 574.53, ALogP 6.92, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4cc(Cl)cc(Cl)c4)c3)ccc2O1
InChIKey: PQPNWWBQAAVGKI-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.46, ALogP 6.04, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(-c4cc(Cl)cc(Cl)c4)cc3)ccc2O1
InChIKey: HLBKDQFHTZADBF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.46, ALogP 6.04, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCCC3)ccc2O1
InChIKey: GHRCDTBILOTJST-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 588.55, ALogP 7.31, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4ccc(-c5cc(Cl)cc(Cl)c5)cc4)CCOC3)ccc2O1
InChIKey: OLXMFKAKXAAVKQ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 590.53, ALogP 6.16, HBA 5, HBD 1, PSA 93.14, QED 0.35
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1
InChIKey: OCSXPYWYWXVJMV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.57, ALogP 4.73, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1
InChIKey: LWBCCDUAQWZGLW-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 440.52, ALogP 3.61, HBA 5, HBD 1, PSA 96.8, QED 0.63
Compound (SMILES): C[C@H](c1ccccc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: VPPQIKRYXIVXIE-GFCCVEGCSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.39, ALogP 3.12, HBA 4, HBD 1, PSA 83.91, QED 0.75
Compound (SMILES): O=C(O)CN(Cc1cccc(-c2cccc(Cl)c2Cl)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: GACAGLGOFWVWLR-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.35, ALogP 5.54, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): O=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: UJIVGLYKHVAGFS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.46, ALogP 5.13, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): O=C(O)CN(C1(c2cccc(-c3ccc(Cl)cc3Cl)c2)CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CPFGGRNVBDOVRS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.3, ALogP 7.12, HBA 3, HBD 1, PSA 74.68, QED 0.33
Compound (SMILES): Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-TZMCWYRMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transactivation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.499 nM (pChEMBL 9.300000190734863)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-OCCSQVGLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transactivation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0398 nM (pChEMBL 10.399999618530273)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: LRQSPCAZHXKTHC-UKRRQHHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transactivation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 278.78, ALogP 3.63, HBA 3, HBD 2, PSA 56.05, QED 0.87
Compound (SMILES): Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: SNHUIUFMXNZBIZ-DGCLKSJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transactivation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 266.73, ALogP 2.08, HBA 4, HBD 2, PSA 65.28, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: IATYBUSZZPRTJB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 402.95, ALogP 5.33, HBA 3, HBD 1, PSA 62.82, QED 0.63
Compound (SMILES): C[S+]([O-])c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: RHDVACHZZPTRQB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.95, ALogP 5.67, HBA 2, HBD 1, PSA 51.74, QED 0.57
Compound (SMILES): Brc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1
InChIKey: NDROYKVENXUMAB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.31, ALogP 6.04, HBA 1, HBD 1, PSA 28.68, QED 0.6
Compound (SMILES): N#Cc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: IBZGTEGDCVAHSL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.87, ALogP 5.8, HBA 2, HBD 1, PSA 52.47, QED 0.65
Compound (SMILES): NC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: ZLPNCECXKJLMOJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.88, ALogP 5.03, HBA 2, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): CC(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: UMJURPMKEPWRDL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.89, ALogP 6.13, HBA 2, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): O=C(O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: CGDOTKCBAFTQBQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 368.86, ALogP 5.63, HBA 2, HBD 2, PSA 65.98, QED 0.61
Compound (SMILES): CC1(C)COP(=O)(c2ccc(C(CC3CCCC3)c3cc4cccnc4[nH]3)cc2Cl)OC1
InChIKey: YIJZLHWGKMICQP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 472.95, ALogP 6.82, HBA 4, HBD 1, PSA 64.21, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: SLFBSIWNCQBWFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.94, ALogP 6.82, HBA 4, HBD 1, PSA 64.21, QED 0.36
Compound (SMILES): COc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: RTCKQHHNBFDKIY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.88, ALogP 5.94, HBA 2, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): COCC(C)Oc1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: ZWOHLWADEZHKEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 1, PSA 47.14, QED 0.47
Compound (SMILES): Cn1ccnc1-c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2s1
InChIKey: ZMZOKLZTXMCMNW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by tumor cell growth inhibition assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl
InChIKey: BIEQEAYPFKISHJ-UHFFFAOYSA-O
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 538.56, ALogP 5.07, HBA 6, HBD 2, PSA 104.81, QED 0.25
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2
InChIKey: YNMAFZQUPFGSSM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 409.49, ALogP 3.35, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CNC(C)(C)C)c1ccccc1CC2
InChIKey: MKJYFUZHQOPKOD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 395.5, ALogP 4.41, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
InChIKey: ZVWHBOUJAFWVEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.51, ALogP 3.74, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
InChIKey: MUHZDPLHUXHUGL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.49, ALogP 3.35, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCCN(CCC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OCC)cc21
InChIKey: YAHGBGRERAQMEK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.56, ALogP 5.14, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C(C)C)C(C)C)c1ccccc1CC2
InChIKey: PDBLYPYGPYLTRV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.56, ALogP 5.14, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCC1)c1ccccc1CC2
InChIKey: OAWIKSHPOMIRMQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.49, ALogP 4.11, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2
InChIKey: QTJNGVPQSUTHAQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.51, ALogP 4.5, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C(C)(C)CCCC1(C)C)c1ccccc1CC2
InChIKey: ILHROTHEQGOCHH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 463.62, ALogP 6.06, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C3CCC1CC3)c1ccccc1CC2
InChIKey: TVWXRVKNPKGGPM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.53, ALogP 4.65, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C(=O)C=CC1=O)c1ccccc1CC2
InChIKey: FCVVHGIODSWVGR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 39810 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.44, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: CILYIEBUXJIHCO-UITFWXMXSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain of human galectin-8 (8-154 residues) by ITC assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 633.55, ALogP -8.22, HBA 18, HBD 13, PSA 335.08, QED 0.1
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-JSQVWYGLSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ZYPIFMBKOPSORV-DVMJIFFGSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.49, ALogP -2.64, HBA 8, HBD 7, PSA 150.84, QED 0.21
Compound (SMILES): CCO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: HCIWDKJXHUVHHW-JUWDZZTESA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.42, ALogP -3.82, HBA 8, HBD 7, PSA 150.84, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccccc1CO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: KTKXWPYULCNUDD-FJMZMMAKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 450.49, ALogP -2.73, HBA 10, HBD 7, PSA 193.98, QED 0.11
Compound (SMILES): O=[N+]([O-])c1cccc(CO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)c1.[Cl-]
InChIKey: YBNOJNMRVONBAB-FJMZMMAKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.49, ALogP -2.73, HBA 10, HBD 7, PSA 193.98, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(CO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)cc1.[Cl-]
InChIKey: KXHAPRLOKFRLSN-FJMZMMAKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 450.49, ALogP -2.73, HBA 10, HBD 7, PSA 193.98, QED 0.11
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1Cl)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: IBQUKGAVGAQUHN-QYTKLAOOSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.93, ALogP -1.99, HBA 8, HBD 7, PSA 150.84, QED 0.21
Compound (SMILES): N=C(NCCCCCN)c1ccc(OCCCCCOc2ccc(C(=N)NCCCCCN)cc2)cc1
InChIKey: IYWFQSSPAARIAT-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04631
Assay: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 510.73, ALogP 4.4, HBA 6, HBD 6, PSA 142.26, QED 0.09
Compound (SMILES): N=C(NCCCCCCCN)c1ccc(OCCCCCCCOc2ccc(C(=N)NCCCCCCCN)cc2)cc1
InChIKey: GJBQMQYKQVOGTJ-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04631
Assay: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 594.89, ALogP 6.74, HBA 6, HBD 6, PSA 142.26, QED 0.04
Compound (SMILES): N=C(NCCCCCCCN)c1ccc(OCCCCCCCCOc2ccc(C(=N)NCCCCCCCN)cc2)cc1
InChIKey: OGKJPEXCAMKJDJ-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04631
Assay: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 608.92, ALogP 7.13, HBA 6, HBD 6, PSA 142.26, QED 0.04
Compound (SMILES): CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(C(=N)NC(=O)NC)cc2)cc1
InChIKey: MHRCUJFWILOHPZ-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04631
Assay: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis
Measurement: Kd = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.59, ALogP 3.6, HBA 6, HBD 6, PSA 148.42, QED 0.16
Compound (SMILES): CNc1ccccc1C(=O)NCCn1ccc(=O)[nH]c1=O
InChIKey: KBGZUKXZFDPDRE-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by FRET assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.31, ALogP 0.01, HBA 5, HBD 3, PSA 95.99, QED 0.72
Compound (SMILES): O=C1CCCC(=O)N1
InChIKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 113.12, ALogP -0.19, HBA 2, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): O=C(CCc1ccco1)Nc1nc(-c2ccccc2)cs1
InChIKey: ZQOTWRRGAAXBIB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant N-terminal His6-tagged TRKA cytoplasmic domain (residues 440)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.37, ALogP 3.97, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(NCc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: OMNAXBDNSNFYCJ-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 605.15, ALogP 5.6, HBA 9, HBD 3, PSA 143.83, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(N=[N+]=[N-])c(C#N)c1-c1ccc(Cl)cc1
InChIKey: ZQFHEVQJIUQIRM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.77, ALogP 5.06, HBA 5, HBD 0, PSA 98.85, QED 0.34
Compound (SMILES): N#Cc1c(N=[N+]=[N-])sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIKey: OQPRGLZXYQAPRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 304.72, ALogP 4.58, HBA 4, HBD 1, PSA 109.85, QED 0.51
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(N=[N+]=[N-])c(C#N)c1-c1ccc(Cl)cc1
InChIKey: RLWMCTVGSFFJSM-ZDUSSCGKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.95, ALogP 4.91, HBA 7, HBD 1, PSA 127.95, QED 0.26
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(Cc2cncn2Cc2ccc(C#N)cc2)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2C#N)cc1
InChIKey: NFHAGKFJPZENCA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 669.17, ALogP 7.08, HBA 10, HBD 1, PSA 147.55, QED 0.15
Compound (SMILES): N#Cc1c(NC(=O)Cc2c[nH]cn2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIKey: PNOXZYFYUYTSAQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.82, ALogP 3.54, HBA 5, HBD 3, PSA 118.87, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: MCTONJSVTAANAV-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 719.29, ALogP 7.02, HBA 11, HBD 1, PSA 150.34, QED 0.15
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(NCc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: VSWYGCPHPQYBIQ-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 619.17, ALogP 5.69, HBA 10, HBD 2, PSA 132.83, QED 0.19
Compound (SMILES): Nc1ccccc1C(=O)NC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: STLIVDBKTZZSIE-XJYHXZFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortical DOR after 2.5 hrs by liquid scintillation counting method
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 716.8, ALogP -0.91, HBA 10, HBD 10, PSA 267.1, QED 0.12
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LAKSUAUWEZUBIP-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 658.76, ALogP 0.32, HBA 8, HBD 8, PSA 211.98, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YKVOLRAZHSPPLC-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 674.76, ALogP 0.03, HBA 9, HBD 9, PSA 232.21, QED 0.16
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WDUKUTHLCMMDRN-DGEZQFQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 697.79, ALogP 0.81, HBA 8, HBD 9, PSA 227.77, QED 0.13
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3ccccc3C[C@H]2C(=O)N1
InChIKey: VGUHGLNGZHTTHJ-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 677.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 627.74, ALogP 1.48, HBA 8, HBD 6, PSA 174.09, QED 0.24
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3cc(O)ccc3C[C@H]2C(=O)N1
InChIKey: WPLSZWJDKOAMGW-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as induction of membrane potential change measured every 3 secs for 30 secs by fluorescent membrane potential assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 643.74, ALogP 1.18, HBA 9, HBD 7, PSA 194.32, QED 0.21