lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n(C)n1
InChIKey: GMDHUVZYMRKGIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 4.19, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=c2\c3cc([N+](=O)[O-])ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: CKJNKVUCIFATCQ-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.5, ALogP 4.11, HBA 4, HBD 0, PSA 54.67, QED 0.25
Compound (SMILES): CN(C)c1ccc(/C=c2\c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: GWIVOWYTVDQWOM-UHFFFAOYSA-M
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.5, ALogP 4.2, HBA 2, HBD 0, PSA 11.53, QED 0.43
Compound (SMILES): CN(C)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: DJAICIVAVSHFRM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.35, ALogP 2.64, HBA 7, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: ZGFGFQUPXGGIOJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.35, ALogP 2.64, HBA 7, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): Cc1cc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: WECVVDLKMBWACI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.44, ALogP 4.78, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-n2cncn2)cc1
InChIKey: BEVYWBNCINQJQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-n2nccn2)cc1
InChIKey: KHIAZVHADWMRSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): CN(CCc1ccccn1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: JLVXUVJNMZBXSS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.4, ALogP 4.33, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): Cc1ccc(C(=N)c2ccccc2Cc2cccc3ccccc23)c2ccccc12
InChIKey: KWMDFXCWUUOHPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.51, ALogP 7.31, HBA 1, HBD 1, PSA 23.85, QED 0.31
Compound (SMILES): Nc1nc(Nc2cccnc2)nn1C(=O)c1c(F)cccc1F
InChIKey: OAKPDANQZXYWES-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.27, ALogP 1.97, HBA 7, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2N2CCOC2=O)cc1
InChIKey: JXSJAJUZRYNVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 2.89, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2n[nH]c(C(F)(F)F)n2)cc1
InChIKey: WKKHWEMTBODBGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.37, ALogP 3.74, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2n[nH]c(N)n2)cc1
InChIKey: AFCVEHHRQVGWID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.39, ALogP 2.31, HBA 6, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1
InChIKey: XUADBUYNWROMGU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.36, ALogP 2.61, HBA 8, HBD 2, PSA 112.13, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2cn(C)cn2)cc1
InChIKey: RYGONSQYUUISGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.41, ALogP 3.34, HBA 5, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2ncco2)cc1
InChIKey: KSZHRLGDJPCAID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.37, ALogP 3.59, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2c[nH]c(C)n2)cc1
InChIKey: LFLTYJDEZSLZGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.41, ALogP 3.64, HBA 4, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)N2CCCCC2)cc1OC
InChIKey: PPMHQBISMUKOLP-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.08, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)NCCO)cc1OC
InChIKey: SYNHSNBHAZTNRH-HWKANZROSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 1.17, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2cnccn2)cc1
InChIKey: RVEHZFOKUTZKBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1ccsc1-c1nnc[nH]1
InChIKey: MGGUVSLBKUKUGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.39, ALogP 3.26, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1
InChIKey: FFPJBQIHDBPVHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.46, ALogP 4.6, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)Nc2ccc(O)cc2)cc1
InChIKey: GWNPSNDHGBCAFF-FARCUNLSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.4, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N1CCCCC1
InChIKey: JOYHOQJUESUNDM-PKNBQFBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NCCO
InChIKey: RQVUMULNDKKRDG-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 297.35, ALogP 2.31, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: ZMICCBVROLVEBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1nc[nH]n1
InChIKey: CCEORUFGHAKXQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.38, ALogP 2.66, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cn1ncnc1-c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: UIDLYPCNTOHNOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.41, ALogP 2.67, HBA 7, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)Nc1ccc(O)cc1
InChIKey: YKCGVZLOUWPCIB-UXBLZVDNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NC1CC1
InChIKey: YCZXIDYLPDMJNU-UXBLZVDNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.48, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCOC(=O)CNC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: ZHODJNPRVCPMFG-CSKARUKUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.39, ALogP 2.88, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(OC)cc1
InChIKey: KMRBJGTWVOAUNX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 2.72, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cnccn1
InChIKey: ALHGQWSWTWVNNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.4, ALogP 3.33, HBA 6, HBD 1, PSA 80.66, QED 0.61
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cscn1
InChIKey: BGGSTZPBQKGLOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.44, ALogP 4, HBA 6, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N(CCO)CCO
InChIKey: WOJIUTKWJQPBIU-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.02, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): C[C@H](CO)NC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: WYXWYRJQYHUVCP-RCQQVGEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)N1CCCCC1
InChIKey: ITECAINUXYCJRB-WYMLVPIESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NCCO
InChIKey: VYXVAROCVRXSDX-PKNBQFBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 311.38, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NC1CC1
InChIKey: CBSOUBVQPWYNEC-UKTHLTGXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 307.39, ALogP 3.87, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CCOC(=O)CNC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: IAOYCNAAGNIURB-ACCUITESSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.27, HBA 4, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIKey: JDCPDRSOEKCKGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant Erk2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): C[C@@H](CO)NC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: MQJXJQTUPITOHG-PABFRNLHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.09, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)CCC(=O)NCCO
InChIKey: FFHBJVYAXROHEA-DHZHZOJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCC(=O)NCCO)CCc1ccc(-c2ccccc2)cc1
InChIKey: YJIRWQOGDZGCGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.41, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIKey: NMWLWOOLJCZPEH-ZMBIFBSDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.92, ALogP 2.2, HBA 7, HBD 1, PSA 78.19, QED 0.69
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: IZHYDDUYSBYFJI-VZYDHVRKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.5, ALogP 1.85, HBA 7, HBD 1, PSA 78.19, QED 0.71
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: SPCBEGLMPRQYBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIKey: JLKSCYCLWCURKZ-GNAFDRTKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 438.51, ALogP 1.9, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: FRTRJCUGYXZWQF-GJFSDDNBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 10 mins
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 504.99, ALogP 1.75, HBA 8, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: OKEXQFAOCJQYST-MYKRZTLLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.68, ALogP 6.1, HBA 5, HBD 2, PSA 99.06, QED 0.24
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)C1(c2ccccc2)CC1
InChIKey: ULPVFBNSZZFPIE-IARZGTGTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.69, ALogP 6.2, HBA 5, HBD 2, PSA 99.06, QED 0.25
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-WIRXVTQYSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 632.66, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-KGPYPHOUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 632.65, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: ZUKNWGIRWRHHPH-KCHLEUMXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 594.65, ALogP 5.82, HBA 4, HBD 3, PSA 108.01, QED 0.23
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)N4CCOCC4)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: ZPVHBQIGHVBBKF-CPCREDONSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 664.74, ALogP 6.19, HBA 5, HBD 2, PSA 94.46, QED 0.23
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: KNPHXKWUIHWCRM-NFGXINMFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 591.6, ALogP 6.6, HBA 4, HBD 3, PSA 85.15, QED 0.21
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: BTPGQECHVMXBDU-CHQNGUEUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 588.65, ALogP 7.37, HBA 4, HBD 2, PSA 77.81, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](Cc3ccccc3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: SDBNYBMBPYRBSJ-ASVWTAOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 605.68, ALogP 5.81, HBA 5, HBD 2, PSA 99.06, QED 0.22
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: POELQXXPKHMGFF-WIRXVTQYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 600.64, ALogP 5.24, HBA 6, HBD 2, PSA 122.85, QED 0.31
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: CDFSITIHQOZSIN-ZXRKZBAXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 605.64, ALogP 5.35, HBA 5, HBD 3, PSA 131.8, QED 0.25
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: DFQDPBLCCLZOCK-WOHWVRMTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 602.58, ALogP 6.13, HBA 5, HBD 3, PSA 108.94, QED 0.23
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Cl)OC1C(F)(F)F
InChIKey: YBOWAHQKNFIXBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1O
InChIKey: MYJIZBGGFRMXEM-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCC(=O)c1cc2ccc(=O)oc2cc1O
InChIKey: GJOCMGDMAGUOKE-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 2.09, HBA 4, HBD 1, PSA 67.51, QED 0.62
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIKey: ZFKBWSREWJOSSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCC(=O)c1c(O)ccc2ccc(=O)oc12
InChIKey: DVLIOVBNBOBBGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 2.09, HBA 4, HBD 1, PSA 67.51, QED 0.62
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: QDWMZGNQFSIPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): CCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: YPWNHEXIUIFWSP-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CCCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: VIKCPCBUFQJHPC-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: DIUCLSCBUOAEQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: PRASIGARSOSUQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 264.29, ALogP 3.11, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): CCCCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: DHDLGZWXFVLJCQ-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: OTYBDEHZHXKGBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: KWMPAFCHEJYQEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: XDGJEUMPGBUXDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: ULYJCIVHEFSJIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): CCC(=O)c1c(OC)ccc2ccc(=O)oc12
InChIKey: XQJPTVQKFUWDCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1C(=O)CC
InChIKey: LJTVZULEIDSNAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1C(=O)CC
InChIKey: CVYSNMWNCSOWAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): O=C(O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: QWXZWGIRNZRBGH-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.29, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: NKWVJBIWWHOTRE-PKNBQFBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.31, ALogP 3.68, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: FVQKQPVVCKOWLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 194.66, ALogP 2.32, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): NCCc1c[nH]c2ccc(Br)cc12
InChIKey: CGHUQJRRADEHTQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 239.12, ALogP 2.43, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): O=C(c1ccccc1)n1nnc2ccccc21
InChIKey: UJEMOXPSTTXLRE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2014.35 nM (pChEMBL 5.696000099182129)
Descriptors: MW 223.24, ALogP 2.12, HBA 4, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: PCBBBQKRWNGNDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 236.28, ALogP -0.47, HBA 6, HBD 2, PSA 115.04, QED 0.69
Compound (SMILES): CCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HZIYHIRJHYIRQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 250.31, ALogP -0.08, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: DVZGQBMHOJKRPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 250.31, ALogP -0.22, HBA 6, HBD 2, PSA 115.04, QED 0.72
Compound (SMILES): OC[C@@H](O)CN1CCN(c2ccccc2)CC1
InChIKey: PTVWPYVOOKLBCG-ZDUSSCGKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.31, ALogP 0.16, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccs1
InChIKey: CXOCENPNQSXLGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 2.78, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(=O)Oc1c2occc2cc2ccc(=O)oc12
InChIKey: LPTRRECWRHWOEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.2, ALogP 2.46, HBA 5, HBD 0, PSA 69.65, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HSXSQLHUTDJCHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.39, ALogP 5.26, HBA 5, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: WJEBTWQLGLLSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as stimulation of GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.54, ALogP 4.06, HBA 4, HBD 1, PSA 52.23, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ZJRBDUXTOJWXLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as stimulation of GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.56, ALogP 4.07, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2=NCCN2)c1
InChIKey: VAXDISKYVOZCHP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 2.77, HBA 7, HBD 1, PSA 73.44, QED 0.54
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: KLHQJQIPLYZOOT-TTZMFTMZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 533.59, ALogP 3.47, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2F)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccccc3)ccc21
InChIKey: PVJNHUBIFGYWIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 7027 nM (pChEMBL 5.150000095367432)
Descriptors: MW 538.59, ALogP 5.96, HBA 4, HBD 1, PSA 60.33, QED 0.25
Compound (SMILES): COc1ccc2[nH]c(=O)c(S(C)(=O)=O)c(CCc3ccccc3)c2c1
InChIKey: BXUGBCMKSUJJPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 2.73, HBA 4, HBD 1, PSA 76.23, QED 0.76
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIKey: JICJBGPOMZQUBB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61