lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: QXYNHFCAMSCLRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): CC1(C)CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: VMWCTYONHSDNMV-NHCUHLMSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.64, ALogP 2.5, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: SLKVTBZWWJECHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: OSHBEPOEBKFEEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: CHVVPMVMKPMDFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: The screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out b the method of radioligand binding.
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: OLWOCZFUTMSJAT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.39, ALogP 2.44, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): C#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: DTKGFUCTXXESLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.39, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(OC(F)(F)F)cc4)cc3C2)c1
InChIKey: XFRVQUZYEUJSHG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 4.43, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CC=CCC2)c1
InChIKey: ZHBUIKFYTRKKGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.31, ALogP 1.34, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIKey: KOKBEXZEABMYFP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 2.19, HBA 4, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: VLBSLQVQWAJURT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.34, ALogP 2.14, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)CNC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: IYVQEMNZLUBXEK-WQLSENKSSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 273.29, ALogP 1.26, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1ccccc1O
InChIKey: QIQMFRHXYDLILE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidation by micro plate fluorescence reader based assay
Measurement: IC50 = 205700 nM (pChEMBL 3.690000057220459)
Descriptors: MW 266.28, ALogP 1.07, HBA 5, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)OCC)c3ccc(C)cc3n2)CC1
InChIKey: PHDMSNZRDFPYNQ-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of ADP-induced platelet aggregation measured for 5 mins by light transmission analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 586.64, ALogP 2.53, HBA 9, HBD 2, PSA 164.67, QED 0.37
Compound (SMILES): O=C(CCC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21)NCc1cn(CCOCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIKey: BHGIBKQRMXLQED-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells after 1 hr by TR-FRET assay
Measurement: Kd = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1206.35
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: JLDUHYJPNRGFMT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells after 1 hr by TR-FRET assay
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1309.58
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: HCEMXUHTAYODLO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins
Measurement: Ki = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1441.74
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc54)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: HZIQPNCFUHPXEI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 187.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1295.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7C)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: LPWMDCCFNBHCFI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1295.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc54)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: QTEFJXCUKLUHBA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 14.05 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1357.62
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7-c7ccccc7)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: IANFMKSURFPROC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1357.62
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding affinity to human LTK by Ambit titration assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GZYCQQBRSRIFII-JAQLMMITSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding affinity to human LTK by Ambit titration assay
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): O=C(O)[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1
InChIKey: XWVBOPKUSVZZPJ-HDJSIYSDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 350.39, ALogP 4.79, HBA 3, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: NJFZSFILXMRKRL-YRGUDCOPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 using [3H]-SAM as substrate preincubated for 10 mins before substrate addition measured after 30 mins by scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.37, ALogP -0.58, HBA 11, HBD 5, PSA 171.88, QED 0.18
Compound (SMILES): Clc1ncnc2ccccc12
InChIKey: GVRRXASZZAKBMN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 164.59, ALogP 2.28, HBA 2, HBD 0, PSA 25.78, QED 0.56
Compound (SMILES): COc1ccc(/C=N/N(C)C(=O)c2ccc(O)cc2)cc1OC
InChIKey: KKTNGRFKSAPNSA-WOJGMQOQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 314.34, ALogP 2.52, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N(C)/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OXMXRHWOUVHGDC-XDHOZWIPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.37, ALogP 2.82, HBA 5, HBD 0, PSA 60.36, QED 0.6
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: PHBFNHNDQZJMJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.46, ALogP 3.2, HBA 5, HBD 4, PSA 142.03, QED 0.28
Compound (SMILES): O=C(NCCNC(=O)P(=O)(O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: FUJJTYSHSJUEIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.29, ALogP 2.1, HBA 4, HBD 4, PSA 124.96, QED 0.44
Compound (SMILES): C[C@H](NC(=O)P(=O)(O)O)C1CCCCC1
InChIKey: DFBCBGRDZHMYBK-ZETCQYMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 235.22, ALogP 1.84, HBA 2, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)P(=O)(O)O)C1CCCCC1
InChIKey: DFBCBGRDZHMYBK-SSDOTTSWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 235.22, ALogP 1.84, HBA 2, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C(NCCCCNC(=O)P(=O)(O)O)P(=O)(O)O
InChIKey: ZBCBKVJXSTYFMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.13, ALogP -0.46, HBA 4, HBD 6, PSA 173.26, QED 0.27
Compound (SMILES): CCOP(=O)(OCC)C(=O)NCCCCNC(=O)P(=O)(OCC)OCC
InChIKey: ZRDMGKMQRSWULW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.35, ALogP 3.72, HBA 8, HBD 2, PSA 129.26, QED 0.31
Compound (SMILES): N[C@H]1CCCC[C@@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-WDSKDSINSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-RITPCOANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): O=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-UCNVEGJOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(OC)c3)c(=O)oc2c1
InChIKey: FUDLPNVYTSNVGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(O)c3)c(=O)oc2c1
InChIKey: XPCYUTDSRGSELC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: MZCPYJQKQLUBAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 350.46, ALogP 5.43, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: JSJIONMPHFVJMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: VZYCAUIYIZSPQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after 5 mins by liquid scintillation counter
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: PSWHWCGBEPXOFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: HEULDPGYVKUNLJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.85, ALogP 5.48, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: XGVMJRRAQJNWAN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 6.64, HBA 3, HBD 0, PSA 39.44, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: ZDCIQHUTWQLKJP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.51, ALogP 6.34, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: MTNHQSSEAULFMW-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 425.51, ALogP 4.09, HBA 4, HBD 1, PSA 60.38, QED 0.64
Compound (SMILES): CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JWSHQJYDXNPIKG-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 402.45, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.71
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholine-induced stimulation effect measured after 10 mins carbamylcholine challenge by 86Rb+ ion flux assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: NRRILVLCPJUGCY-FQELHTAISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.56, ALogP 3.61, HBA 6, HBD 2, PSA 81.59, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIKey: PSNRYUGYGZTZSY-ZWDAVXSWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.03, ALogP 3.01, HBA 7, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DMFQEDIRMMWZOK-ZPMCFJSWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.03, ALogP 3.54, HBA 6, HBD 1, PSA 72.8, QED 0.68
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: SBBKNPLQAOQYBE-SXSPYAJSSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.07, ALogP 4.03, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): CC(C)N(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: MGQHBEKIVYECCS-DUXKGJEZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.03, ALogP 3.44, HBA 6, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: UVHCRURXEOGIOT-ZPMCFJSWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.04, ALogP 2.87, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@H](NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)CC1
InChIKey: IHLLUUVHYRQMCS-YHBXUWTPSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.1, ALogP 3.65, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: ROHAVZMZAUESFZ-SXSPYAJSSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.07, ALogP 3.12, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4)CC3)c21
InChIKey: XLELDVURKKAFNR-QEMXTEJRSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.02, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4COCCN4)CC3)c21
InChIKey: PTVFSXRIKOGGFI-LKRGOLFISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.99, ALogP 2.09, HBA 7, HBD 2, PSA 90.82, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIKey: HRAHACAUFMCZSB-KBRIMQKVSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.48, ALogP 2.43, HBA 6, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1
InChIKey: ACYVWONXYYNPDK-WRWLIDTKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476, ALogP 3.24, HBA 6, HBD 2, PSA 81.59, QED 0.67
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)CC3)c21
InChIKey: FKWGZLUCQAOQDJ-KBRIMQKVSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.93, ALogP 2.06, HBA 6, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DJKIPNZIOLJURK-MAODMQOUSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.02, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCF)c4ccc(Cl)cc4)CC3)c21
InChIKey: FBKMTIFHOJFMDP-ATZDWAIDSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.97, ALogP 2.66, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): COCCNC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: FSRSVUZZWCRRDS-NSISKUIASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.01, ALogP 2.34, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21
InChIKey: FYEWVYNHLZNOSJ-NSISKUIASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.03, ALogP 2.46, HBA 7, HBD 3, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4)CC3)c21
InChIKey: NEEIYKGPXDSGBL-LKRGOLFISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.99, ALogP 2.86, HBA 6, HBD 2, PSA 81.59, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-AHRSYUTCSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-NSISKUIASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-AHRSYUTCSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3(F)F)CC1)c1ccc(Cl)cc1
InChIKey: GYYWFOFPSXMXBV-VQIMIIECSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 477.99, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YIOYTLIENRRHFN-YLJYHZDGSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.01, ALogP 3.61, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): C=C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c21
InChIKey: XDQKFRGGLYEIJJ-WIYYLYMNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.02, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1)c1ccc(Cl)cc1
InChIKey: WWGYSLWSIAEYKJ-AZUAARDMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CO)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YHHPZWJUTYTTMC-AZUAARDMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.01, ALogP 2.58, HBA 6, HBD 2, PSA 81.59, QED 0.66
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: TWSALRJGPBVBQU-PKQQPRCHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 >= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 3766.17
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of pH-induced activation by FLIPR assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): c1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: QGPJNUIJAGMDMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from alpha4beta2 nicotine acetylcholine receptor in rat brain homogenates after 60 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cncnc2)CC2CNCC1C2
InChIKey: BOLXMIIYJAOMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): N#Cc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: CHUVPNWRFUBJRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: CRPBMTGSCRKOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CC2C=C(c3ccc(F)nc3)CC(C2)C1
InChIKey: GITHBFKKVBHLFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: QCSSDCOJCQOKNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1ccc(C2=CC3CC(C2)CN(C)C3)cn1
InChIKey: XZMYNLLVUGBWFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: BEBIEORUESJWFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)CC2CNCC1C2
InChIKey: ULUVSICUEWOINW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: BHFQBHBXODOWRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)CC2CNCC1C2
InChIKey: KEJDQVGYGBHLMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): N#Cc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79