lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: XYJSJXVLOQQHSH-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 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66
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: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: UTVAWPABNJHKFI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.39, ALogP 2.6, HBA 5, HBD 2, PSA 77.12, QED 0.6
Compound (SMILES): NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: AEJWFHDNVYSNLA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 319.36, ALogP 2.14, HBA 5, HBD 2, PSA 91.11, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: OAMSLKFEKYILAD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 > 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 361.4, ALogP 2.52, HBA 5, HBD 2, PSA 94.19, QED 0.58
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 C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 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 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 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 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 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 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 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 C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 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 C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 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): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ccnc2n1
InChIKey: YLMPCKDYBHCDDQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 292.26, ALogP 3.8, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1cccc(O)c1O
InChIKey: BEOFBWOWYHFKQH-LZYBPNLTSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 256.26, ALogP 1.95, HBA 4, HBD 3, PSA 95.91, QED 0.58
Compound (SMILES): Cc1ccn(Cc2cc(C(=O)O)c3ccccc3n2)n1
InChIKey: IVPLAALQJVNYEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.29, ALogP 2.49, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2cccc(O)c2)nc2ccccc12
InChIKey: VECNLFVATDBRIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 265.27, ALogP 3.31, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): O=C(O)COc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: ZLWOHWRZIZVLTP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.41, HBA 4, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): O=C(O)CNC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: IYVQEMNZLUBXEK-WQLSENKSSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 56000 nM (pChEMBL 4.25)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by micro plate fluorescence reader based assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
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: Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 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 > 10000 nM (pChEMBL 5)
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 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 = 621 nM (pChEMBL 6.210000038146973)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1441.74
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: ZFFXISNLLVHKAH-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 = 14.22 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1573.9
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 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 > 10000 nM (pChEMBL 5)
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 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 > 10000 nM (pChEMBL 5)
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 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 > 10000 nM (pChEMBL 5)
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 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 > 10000 nM (pChEMBL 5)
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: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to human MAP4K2 by Ambit titration assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
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: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to human MAP4K2 by Ambit titration assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): C=CCNS(=O)(=O)c1cccc(C(=O)/N=c2\[nH]c3cc(CN4CCCCC4)ccc3n2[C@H]2CC[C@@H](CO)CC2)c1
InChIKey: LWJAHJMKAARBCO-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.74, ALogP 3.88, HBA 6, HBD 3, PSA 119.79, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: RWKNRLGOICGALE-PSWAGMNNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.63, ALogP 4.99, HBA 5, HBD 1, PSA 79.69, QED 0.5
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COC(=O)NCCCCCCCC
InChIKey: VCRQGHDHSLGWGD-NXVVXOECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.82, ALogP 8.67, HBA 5, HBD 1, PSA 73.86, QED 0.07
Compound (SMILES): CCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC
InChIKey: BYPGDUUSQQVZCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.49, ALogP 3.95, HBA 6, HBD 1, PSA 86.22, QED 0.24
Compound (SMILES): COc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1
InChIKey: LBZYVKXXXHZJAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.42, ALogP 3.61, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): O=C(O)C1CCN(c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIKey: NWFVGBIXGVRSLW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 417.39, ALogP 4.5, HBA 5, HBD 1, PSA 75.55, QED 0.67
Compound (SMILES): O=C(O)C1CCN(c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1
InChIKey: XCXUHQBEIHEAHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.38, ALogP 3.74, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)C1CCN(c2cc3cccnc3c(-c3cccc(Cl)c3)n2)CC1
InChIKey: RXBMPEMJBXRGAW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.84, ALogP 4.25, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1
InChIKey: IJALVDBOEUTVBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.4, ALogP 3.47, HBA 5, HBD 1, PSA 90.11, QED 0.77
Compound (SMILES): CSc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1
InChIKey: XQWNWCKWMIKDMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.49, ALogP 4.32, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): COc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
InChIKey: LGRMMJXKINGJFV-SHTZXODSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.43, ALogP 4.66, HBA 4, HBD 1, PSA 72.31, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIKey: KQTBOQXYPPPCCB-HDJSIYSDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 416.4, ALogP 5.55, HBA 4, HBD 1, PSA 72.31, QED 0.6
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 350.39, ALogP 4.79, HBA 3, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
InChIKey: TWWNJXWEOLLKJT-WKILWMFISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.41, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.74
Compound (SMILES): CSc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
InChIKey: YUSMVVYYGMJNLB-SHTZXODSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.5, ALogP 5.38, HBA 4, HBD 1, PSA 63.08, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccccc3)cc2)oc2ccccc12
InChIKey: FRRRKBQKGOFFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 723.82, ALogP 8.23, HBA 9, HBD 0, PSA 100.58, QED 0.08
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: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a 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): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC)COC(=O)NCCCCCCCC
InChIKey: XKQACGFXJHLDRU-SYNYMFHXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.82, ALogP 8.78, HBA 5, HBD 1, PSA 73.86, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC
InChIKey: DUEITPGAHXUNMO-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.74, ALogP 7.63, HBA 6, HBD 1, PSA 86.22, QED 0.06
Compound (SMILES): CCCCCCCCNC(=O)OCC(COC)OC(=O)NCCCCCCCC
InChIKey: VMVPSAHSESRTIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.6, ALogP 5.17, HBA 5, HBD 2, PSA 85.89, QED 0.28
Compound (SMILES): COCC(CNC(=O)ON=C1CCCCC1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIKey: YPTNMHFKGAYWHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.58, ALogP 5.28, HBA 6, HBD 1, PSA 86.22, QED 0.28
Compound (SMILES): CCCCCCCCOC(=O)NCC(COC)OC(=O)CCCCCCC
InChIKey: UTXGXXFGJDAVKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.56, ALogP 4.99, HBA 5, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)OCCCCCCCC)COC
InChIKey: WVYQOOYXUWCESK-NXVVXOECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.82, ALogP 8.67, HBA 5, HBD 1, PSA 73.86, QED 0.07
Compound (SMILES): CCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC
InChIKey: DRJWOCXPYWNJEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.54, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.31
Compound (SMILES): COCC(COC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIKey: NKXBYIAFZGBKMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 550.7, ALogP 7.47, HBA 5, HBD 0, PSA 61.83, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC
InChIKey: AQYBJBONZWDDJB-PFONDFGASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.79, ALogP 8.06, HBA 4, HBD 1, PSA 64.63, QED 0.07
Compound (SMILES): CCCCCCCCNC(=O)OCC(OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIKey: FAQROORDHIPZBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.74
Compound (SMILES): COCC(CNC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIKey: RGQPOAHPHJPXGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 549.71, ALogP 7.04, HBA 4, HBD 1, PSA 64.63, QED 0.16
Compound (SMILES): CCCCCCCCNC(=O)OCC(COC)OC(=O)CCCCCCC
InChIKey: YLIJKRAITGVXRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.56, ALogP 4.99, HBA 5, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): COCC(O)CNC(=O)ON=C1CCCCC1
InChIKey: AFTHCBHCLSBWPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 1.04, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccccn23)n1
InChIKey: OEQWYIZFUDGMEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.32, ALogP 1.54, HBA 8, HBD 3, PSA 122.7, QED 0.52
Compound (SMILES): Clc1ncnc2ccccc12
InChIKey: GVRRXASZZAKBMN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 610 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8280 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIKey: FHCSBLWRGCOVPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.53, ALogP 1.31, HBA 8, HBD 2, PSA 134.41, QED 0.59
Compound (SMILES): CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JFUTVACYJYKVDU-PIBIMKELSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.4, ALogP 5.48, HBA 4, HBD 1, PSA 83.91, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZEMLYWMOSZRCQL-UWSZBUKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.45, ALogP 6.26, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CC[C@@H](CO)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PSVIJRZZFHPPFN-LNGMVNIQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.39, ALogP 5.3, HBA 3, HBD 2, PSA 77.84, QED 0.58
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 in presence of 15% serum
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1
InChIKey: IHPVXUVRRPAUIQ-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.33, ALogP 3.6, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(OC)c3)c(=O)oc2c1
InChIKey: FUDLPNVYTSNVGM-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 = 143 nM (pChEMBL 6.840000152587891)
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 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 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: QSWWOJVUWCJUGP-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 336.43, ALogP 5.13, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: JDDBODGIBAEVFY-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 322.4, ALogP 4.82, HBA 3, HBD 1, PSA 50.44, QED 0.52
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: MZCPYJQKQLUBAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 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 = 213 nM (pChEMBL 6.670000076293945)
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 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 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(C)c3)c(=O)oc2c1
InChIKey: QPKRAAIWDLDDGG-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 350.46, ALogP 5.43, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(C)c3)c(=O)oc2c1
InChIKey: XBDUOBWGVBKAJS-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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: YTMWQUZIAWWYFH-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 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: PSWHWCGBEPXOFQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC 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): CCCCCc1cc(OC)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIKey: LRUUZTQRZXANAR-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 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIKey: LIKARPKWINWYAG-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 = 6390 nM (pChEMBL 5.190000057220459)
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: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC 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: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: FLNASPMZRNYEQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.5, ALogP 4.53, HBA 5, HBD 1, PSA 73.27, QED 0.49
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1
InChIKey: MAXMBSSGZYMDKT-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 494.55, ALogP 4.9, HBA 5, HBD 1, PSA 73.27, QED 0.41
Compound (SMILES): CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: MTNHQSSEAULFMW-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.51, ALogP 4.09, HBA 4, HBD 1, PSA 60.38, QED 0.64