lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: IIJBHQUEKHPCJL-VQIWEWKSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.02, ALogP 3.09, HBA 8, HBD 1, PSA 87.42, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12
InChIKey: NTIFEVGVXWYYHK-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 expressed in insect Sf9 membranes
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): O=C(c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1
InChIKey: ZFXQUUUELIZMGT-UGKGYDQZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 expressed in insect Sf9 membranes
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.56, ALogP 4.47, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: FYZPCUXRTDXRBF-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.37, ALogP 0.68, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): Cc1nccnc1NC(=O)Cc1cccc2ccccc12
InChIKey: IDTKOQHMJHXWTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 3.12, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12
InChIKey: GOPWYMQLDSLIRK-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 319.36, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COC(=O)c1cscc1NC(=O)Cc1cccc2ccccc12
InChIKey: TYOBDVZTZRJMQI-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1
InChIKey: OMOOZFHRPVGVEX-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 505.74, ALogP 6.32, HBA 5, HBD 1, PSA 71.11, QED 0.19
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O
InChIKey: PTLFTQBDSOOAHO-VEIFNGETSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 2.89, HBA 6, HBD 1, PSA 69.08, QED 0.73
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c1=O
InChIKey: OBHWTKJSWUHVHS-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 2.11, HBA 7, HBD 1, PSA 92.87, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: SISZTYKGUNKWOD-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.59, ALogP 1.42, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: PYTXPVHJIDYQEO-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 459.51, ALogP 0.69, HBA 6, HBD 3, PSA 103.01, QED 0.46
Compound (SMILES): Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: VABBNZZMPROWAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): COC(=O)c1n[nH]cc1NC(=O)Cc1cccc2ccccc12
InChIKey: YDBPIRPSGIJXSJ-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 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 309.32, ALogP 2.53, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1cnccc1NC(=O)Cc1cccc2ccccc12
InChIKey: SXKHEFOJRJSMLY-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nnco1
InChIKey: ROLXVDFEIIZXAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
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 335.39, ALogP 4.13, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl
InChIKey: QYFPABITTUFHKR-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 2.55, HBA 6, HBD 1, PSA 69.08, QED 0.75
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIKey: BOORBUQYHNXORT-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 1.97, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): CC[C@@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChIKey: VKHVAUKFLBBZFJ-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 4.58, HBA 8, HBD 1, PSA 90.37, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: ATUIUMZYBUFUGD-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 487.56, ALogP 1.56, HBA 6, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: JPUYPWPBMDSISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.35, ALogP 2.75, HBA 8, HBD 2, PSA 112.13, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: NDUDLSAXSTVEQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-n1ccnc1
InChIKey: YAMORCRLQFAZCJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.42, ALogP 4.27, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1cc[nH]n1
InChIKey: RAIUWRMGPSZDJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
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 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nc[nH]n1
InChIKey: FKBQPAXZYUEULP-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: CXBCJDYMIUQXNZ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.46, ALogP 3.23, HBA 5, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChIKey: VKHVAUKFLBBZFJ-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.49, ALogP 4.58, HBA 8, HBD 1, PSA 90.37, QED 0.5
Compound (SMILES): COC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: YOUVIGDQXAQLGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.32, ALogP 2.36, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: LTYMDXLXKVBMED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): Cc1nnc(-c2sccc2NC(=O)Cc2cccc3ccccc23)o1
InChIKey: BKDRDDSAZLVHON-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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 349.42, ALogP 4.44, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): Cn1ccc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n1
InChIKey: UNKZYKXHTPRCOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
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 347.44, ALogP 4.48, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: WKTBKYHKGWYGIE-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.78, ALogP 6.47, HBA 4, HBD 1, PSA 67.87, QED 0.14
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1nccc(C(F)(F)F)n1
InChIKey: PZAIVSQWZAHADG-UHFFFAOYSA-N
Target: Neuropeptide Y-Y2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70424
Assay: Antagonist activity at rat NPY Y2 receptor expressed in HEK cells by [35]GTPgammaS assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 536.04, ALogP 5.77, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccccc2)nn1C(=O)c1c(F)cccc1F
InChIKey: VWXZXMUTJDFDBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 315.28, ALogP 2.57, HBA 6, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: JIZAXYFIPHHWDF-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n(C)n1
InChIKey: GMDHUVZYMRKGIE-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.46, ALogP 4.19, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(O)CCC[N+](C)(C)C.Cl.[Cl-]
InChIKey: RBCYEXWXLJCLBF-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 330.54, ALogP 3.16, HBA 3, HBD 2, PSA 66.56, QED 0.22
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: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
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: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.5, ALogP 4.2, HBA 2, HBD 0, PSA 11.53, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: AUWCRYUPRHMNCJ-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 468.47, ALogP 2.05, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CN(C)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: DJAICIVAVSHFRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
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 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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.51, ALogP 7.31, HBA 1, HBD 1, PSA 23.85, QED 0.31
Compound (SMILES): O=C(Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: QOGBCJRXYIXXHR-UHFFFAOYSA-N
Target: Neuropeptide Y-Y2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70424
Assay: Antagonist activity at rat NPY Y2 receptor expressed in HEK cells by [35]GTPgammaS assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.08, ALogP 6.57, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccnc2)nn1C(=O)c1c(F)cccc1F
InChIKey: OAKPDANQZXYWES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 329.39, ALogP 2.31, HBA 6, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): c1ccc2sc(-c3c4ccccc4cc4ccc5ccccc5c34)cc2c1
InChIKey: SJVMNTJUTHEADO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.48, ALogP 8.03, HBA 1, HBD 0, PSA 0, QED 0.21
Compound (SMILES): Oc1ccccc1C(=NNc1ccccc1)c1ccccc1O
InChIKey: YZUKVOKQRHDWBG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.35, ALogP 3.96, HBA 4, HBD 3, PSA 64.85, QED 0.5
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1
InChIKey: XUADBUYNWROMGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 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: 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 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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: 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 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.46, ALogP 4.6, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): c1ccc2cc(-c3cc(-c4cc(-c5ccc6ccccc6c5)on4)no3)ccc2c1
InChIKey: MDCYFLAZVPQFHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.43, ALogP 6.97, HBA 4, HBD 0, PSA 52.06, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)Nc2ccc(O)cc2)cc1
InChIKey: GWNPSNDHGBCAFF-FARCUNLSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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: 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 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: 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.36, ALogP 2.72, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIKey: WHORUVUQHFFPNW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1
InChIKey: NVJSHBLBHMSEFL-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.39, ALogP 2.9, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cnccn1
InChIKey: ALHGQWSWTWVNNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
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 347.4, 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.44, ALogP 4, HBA 6, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): COc1ccc(/C(C#N)=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: TWQVQTHANQGUMN-DHDCSXOGSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.36, ALogP 3.79, HBA 5, HBD 0, PSA 60.71, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N(CCO)CCO
InChIKey: WOJIUTKWJQPBIU-SOFGYWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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): COC(=O)c1sccc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: ABOQVROUVXWAOH-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.33, ALogP 3.73, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc2ccccc2c1
InChIKey: CDKKUYMXRKJKHI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2ccccc12
InChIKey: DYRVYVWQRUSNMF-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NCCO
InChIKey: VYXVAROCVRXSDX-PKNBQFBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NC1CC1
InChIKey: CBSOUBVQPWYNEC-UKTHLTGXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 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): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC(N)=O)cc3)NC(=O)NC1=O)C2
InChIKey: CIMXKGKYBNXAKQ-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.44, ALogP 0.31, HBA 5, HBD 3, PSA 130.83, QED 0.46
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccccc1-c1c[nH]nn1
InChIKey: TZLRZKYNFSRYDZ-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 342.38, ALogP 2.5, HBA 6, HBD 2, PSA 96.97, QED 0.69