lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIKey: JDCPDRSOEKCKGX-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2ncccc12
InChIKey: MWQGXLPPKAMINM-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 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cl.Cn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIKey: FHQDNNKAKNUEFF-VEIFNGETSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 1.39, HBA 6, HBD 2, PSA 89.05, QED 0.73
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: PQSFECQCSDAGKV-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 1.28, HBA 8, HBD 1, PSA 101.98, QED 0.71
Compound (SMILES): C[C@@H](CO)NC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: MQJXJQTUPITOHG-PABFRNLHSA-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 325.41, 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 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 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 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 325.41, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: IKURLBUMVCRMBN-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 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 303.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COCCNC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: MSKPVRYQLLTJOD-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 318.4, ALogP 2.31, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COCCN(C)C(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: XHDHYCWIABWXSU-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 332.43, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIKey: NMWLWOOLJCZPEH-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 323.39, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COC(=O)c1nnsc1NC(=O)Cc1cccc2ccccc12
InChIKey: HIDKGTZCIARNAE-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 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): COC(=O)c1nonc1NC(=O)Cc1cccc2ccccc12
InChIKey: YBTBQESAUIACKA-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 311.3, ALogP 2.19, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)nsc1NC(=O)Cc1cccc2ccccc12
InChIKey: NNEIYGAXNREVRG-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 354.43, ALogP 3.96, HBA 5, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(O)CC[N+](C)(C)C.Cl.[Cl-]
InChIKey: OYHOSKRXRHSTGO-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.51, ALogP 2.77, HBA 3, HBD 2, PSA 66.56, QED 0.24
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIKey: JLKSCYCLWCURKZ-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.99, ALogP 1.75, HBA 8, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): COC(=O)c1scnc1NC(=O)Cc1cccc2ccccc12
InChIKey: GFVLBTJETWUORV-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 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COC(=O)c1cccnc1NC(=O)Cc1cccc2ccccc12
InChIKey: AXEYMKDXMBOZEO-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 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cc1ccncc1NC(=O)Cc1cccc2ccccc12
InChIKey: HBFMJQQWIKOCML-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 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: OZXBEIHRSWLQHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIKey: BFVQEOVSAUKIEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 40150 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1OCc1ccccc1
InChIKey: NZWUPRQCRRUYHZ-YSGRNVAOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.66, ALogP 5.55, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): N[C@@H](Cn1cc(C(=O)O)nn1)C(=O)O
InChIKey: FOAQSAOIBZTITH-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity at mGluR4 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.15, ALogP -1.61, HBA 6, HBD 3, PSA 131.33, QED 0.53
Compound (SMILES): N[C@@H](Cc1cn(CC(=O)O)nn1)C(=O)O
InChIKey: SKGULNXKJSHPGF-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity at mGluR4 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP -1.68, HBA 6, HBD 3, PSA 131.33, QED 0.53
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIKey: VEENGDJNDWZTOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 278.61, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: CAQAACVIDLCMLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.19, ALogP 2.79, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCNCC1.Cl
InChIKey: GOQNQFFJTXIXIP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.21, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): N[C@@H](Cc1cnnn1CC(=O)O)C(=O)O
InChIKey: ITTZODMSXFGBDQ-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity at mGluR4 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP -1.68, HBA 6, HBD 3, PSA 131.33, QED 0.53
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: FLZUSMRJISRMKG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 607.51, ALogP 9.31, HBA 3, HBD 0, PSA 38.77, 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)CCc1ccccc1
InChIKey: OKEXQFAOCJQYST-MYKRZTLLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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 COX2
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform 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: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 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): COc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: LYHZJXSHWQORNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.19, ALogP 2.49, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): C#Cc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: AOIRPWVDXFUMLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 268.19, ALogP 2.46, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCc1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: WBAUJPYWZXLTGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 272.22, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(Cl)cc2OC1C(F)(F)F
InChIKey: HMBUMPBGRPVQME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
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 human 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: 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 = 61.7 nM (pChEMBL 7.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 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): CCCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: VIKCPCBUFQJHPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 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): Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: NONBXOPYDWLZGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
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 COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.29, ALogP 3.11, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): CC[11CH2]N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: JCSREICEMHWFAY-HGCGQDOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N#CCNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SCCYPSVUTJBAOB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.17, ALogP 1.96, HBA 2, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): O=CCNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: DIOIZUABUXAPQK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.17, ALogP 1.63, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(O)C1=Cc2c(Cl)ccc(Cl)c2OC1C(F)(F)F
InChIKey: UVXFRIHTEHOWRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)C1=Cc2c(cc(Cl)c(Cl)c2Cl)OC1C(F)(F)F
InChIKey: QHJMMUKBGZTMMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.5, ALogP 4.44, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): CCCCOc1cc2oc(=O)ccc2cc1C(C)=O
InChIKey: DHDLGZWXFVLJCQ-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): COc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: OTYBDEHZHXKGBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 246.26, ALogP 2.78, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: AXLIJRCKRUPBPQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 272.22, ALogP 3.09, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: JPWVMGPBBNJBBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.64, ALogP 3.14, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COc1cc(C)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: IWBGGEKASHWNAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.22, ALogP 2.79, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: NPWUKONGKBALPD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 293.67, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(Cl)c(Cl)c2OC1C(F)(F)F
InChIKey: RHPWOEFSQBYIMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.5, ALogP 4.44, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): C=Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: QKLWOMCJCWBONG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 304.65, ALogP 3.77, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: XMCZSZINGQZRAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 302.63, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: ULYJCIVHEFSJIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 260.29, ALogP 3.17, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): C#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: XGSGQDRZXZOXAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 302.63, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCc1cc(C)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: QOHGXWIDSHOGBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 286.25, ALogP 3.35, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: QXHYWPVNYRELDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(N(C(=O)NCc4ccc(C#N)cc4)c4cccc(F)c4)CC3)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIKey: JNBGDAWORQMCHG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 849.42, ALogP 8.15, HBA 6, HBD 2, PSA 125.85, QED 0.16
Compound (SMILES): O=C(O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: QWXZWGIRNZRBGH-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 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 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 268.31, ALogP 3.68, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cc1c(Cl)cc2c(c1C)O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: IDFHCDIRYRPEOQ-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1c(Cl)cc2c(c1C)O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: IDFHCDIRYRPEOQ-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(c1)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: AXLIJRCKRUPBPQ-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.22, ALogP 3.09, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: FVQKQPVVCKOWLM-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 = 19.1 nM (pChEMBL 7.71999979019165)
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: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of icilin-induced 45calcium influx treated 5 mins before icilin challenge measured after 5 mins
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.24, ALogP 2.12, HBA 4, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3F)n2)CC1
InChIKey: NSKDLLYTWJVRPJ-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 39.75 nM (pChEMBL 7.400000095367432)
Descriptors: MW 598.64, ALogP 2.33, HBA 8, HBD 3, PSA 127.34, QED 0.29
Compound (SMILES): Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1cc(Cl)c(C)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: SRHADSQOELLZQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
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 COX-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1c(Cl)cc2c(c1C)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: IDFHCDIRYRPEOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 250.31, ALogP -0.08, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): Clc1ccc2c(NC3CCCC3)ccnc2c1
InChIKey: ZVSVCLNPECDDKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Inhibition of human SUV420H2 using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 246.74, ALogP 4.24, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(O)cccc21
InChIKey: NHYDBJFGZCQFEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.4, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: DVZGQBMHOJKRPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R 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): c1ccc(C2=NCCc3c2[nH]c2ccccc32)cc1
InChIKey: LDMKQGDSXJEJHC-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 246.31, ALogP 3.56, HBA 1, HBD 1, PSA 28.15, QED 0.68
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: OSBKTCVFAHBWDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 816.37, ALogP 7.46, HBA 8, HBD 1, PSA 142.4, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: XAVAKXBHLNLEGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 839.37, ALogP 8.57, HBA 6, HBD 1, PSA 99.26, QED 0.15
Compound (SMILES): C=CCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: KDFIICMZEQMNTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 849.46, ALogP 6.95, HBA 8, HBD 1, PSA 133.4, QED 0.18
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: APZBZVHKLFMHLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 838.38, ALogP 8.14, HBA 5, HBD 2, PSA 102.06, QED 0.14
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccs1
InChIKey: CXOCENPNQSXLGZ-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 2.78, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: BLHJWSZXZQFHBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.83, ALogP 4.47, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): C=CCN(C(=O)Nc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: XYEPVVHWYTWZCA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 781.37, ALogP 7.32, HBA 6, HBD 2, PSA 125.85, QED 0.2
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: IFRMMJPUCQKGBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 795.4, ALogP 6.99, HBA 6, HBD 2, PSA 125.85, QED 0.19
Compound (SMILES): C=CCN(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: ZGONSZXAEKVYEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 834.45, ALogP 6.85, HBA 7, HBD 2, PSA 136.2, QED 0.19
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(=O)OC)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: DGJOXPXKQXPVLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 828.42, ALogP 6.91, HBA 7, HBD 2, PSA 128.36, QED 0.14
Compound (SMILES): C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: VRFHJXIDGMXTSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 823.37, ALogP 8, HBA 5, HBD 1, PSA 90.03, QED 0.15
Compound (SMILES): C=CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: DECOIPDSXHSLKC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 839.37, ALogP 7.88, HBA 6, HBD 1, PSA 99.26, QED 0.14
Compound (SMILES): CCCCN(C(=O)NCc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: VFBJZRYULVHBCK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 811.44, ALogP 7.61, HBA 6, HBD 2, PSA 125.85, QED 0.18
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: YJXMVZWBSKFEBU-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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.33, ALogP 2.72, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccncc1
InChIKey: UDSAZFJLDCDUQO-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 276.32, ALogP 2.11, HBA 5, HBD 1, PSA 68.29, QED 0.87