lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2
InChIKey: XGTRTELAGUBWHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccc(CCNc2nc(N)c3nc(-c4ccccc4)sc3n2)cc1
InChIKey: GLLKLVCCVKWHCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4, HBA 7, HBD 2, PSA 85.95, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C#N)CC2)c1)C(F)(F)F
InChIKey: ZBVWPYZPEXTFFC-BUKVSMQUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 602.68, ALogP 5.76, HBA 6, HBD 3, PSA 132.18, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2COC(C)(C)C)c(Cl)c1Cl)C(F)(F)F
InChIKey: NFMAKXUHBVYABN-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 606.52, ALogP 5.16, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-CVEARBPZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: UEXPQLLLMKWEBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 634.67, ALogP 5.19, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: OZBQOGQATLDLQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 4.08, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ZAYDBBPQIIXBHO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 483.61, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.46
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.[I-]
InChIKey: PXOYAAYHENLPHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD-JmjC) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 646.33, ALogP 6.69, HBA 3, HBD 0, PSA 39.44, QED 0.11
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)C3)c2)cc1
InChIKey: WDWIGSXTKMTQPI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.45, ALogP 4.21, HBA 3, HBD 1, PSA 72.63, QED 0.71
Compound (SMILES): C=Cc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
InChIKey: YMVMXEIOULJWCY-GVAUOCQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cnccn4)sc3n2)c1
InChIKey: JEQYLMOXQUQBSR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 5013 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): c1ccc2c(OCCCCCN3CCCCCC3)cccc2c1
InChIKey: CDPGITMKSDQGJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO cell membranes after 1 hr
Measurement: Ki = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIKey: QVCONQKKVPRFOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 4.72, HBA 5, HBD 2, PSA 84.34, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c2ccccc12
InChIKey: SYEFCMYUCXUVNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 615.84, ALogP 5.03, HBA 7, HBD 1, PSA 113.51, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)nc32)n1
InChIKey: VNWZLHBHVRUTKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 390.35, ALogP 4.26, HBA 6, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-MUUNZHRXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant Hepsin (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIKey: SPDXXZUHXTYAPT-XIRDDKMYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 595.67, ALogP 5.13, HBA 6, HBD 3, PSA 125.46, QED 0.32
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: YYHHVJHYBVCDLG-WKILWMFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 602.61, ALogP 5.91, HBA 6, HBD 3, PSA 125.46, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: KZWIZGYIFVZQCH-AZOCGYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1091.37
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: YTMCECKXTQOAEA-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 499.61, ALogP 4.85, HBA 5, HBD 1, PSA 68.23, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: TUHRBBXHPLITAF-ZRBLBEILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.316 nM (pChEMBL 9.5)
Descriptors: MW 569.66, ALogP -0.44, HBA 7, HBD 9, PSA 232.75, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: LNSIZMKHCJCLED-VJGNERBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: BYVNLFVVHPQJKJ-NSCUHMNNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@@H](CO[C@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: KBQHEKQLAFATQQ-YWWLGCSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 565.7, ALogP 1.44, HBA 7, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)cc1
InChIKey: SNPCNWBLUGENHG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.91, ALogP 4.19, HBA 4, HBD 1, PSA 75.87, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: GKQVMMKXPPAKMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant His6-tagged human PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: FPEPDZZKOGUYFO-SSPYTLHUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 605.72, ALogP 6.65, HBA 5, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)c(C(C)C)c3)ccnc2[nH]1
InChIKey: VUTLUBADCGINEP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.6, ALogP 5.26, HBA 4, HBD 2, PSA 84.24, QED 0.4
Compound (SMILES): N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1
InChIKey: RLKRLNQEXBPQGQ-OZOXKJRCSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 3.68, HBA 4, HBD 1, PSA 62.28, QED 0.9
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: WABHLXQVOYVYTI-OAHLLOKOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta2 measured at apparent ATP Km level
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 477.54, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1
InChIKey: QSRGGIJDLZOXCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.41, ALogP 4.79, HBA 4, HBD 2, PSA 80.9, QED 0.52
Compound (SMILES): CC(=O)Nc1ncc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: QLABPIVJEQYEBQ-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.88, ALogP 4.18, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3C)O2)cc1
InChIKey: XOTPLGMHVVZMNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 401.44, ALogP 2.06, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): C=Cc1ccccc1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: KMLNSQRMFQZLGN-VSDWSMLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 509.61, ALogP 0.36, HBA 6, HBD 6, PSA 176.64, QED 0.24
Compound (SMILES): CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: WTZJBEDUYUCGGN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.32, ALogP 2.85, HBA 4, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
InChIKey: RKUFTGVQCIAMMG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.51, ALogP 4.91, HBA 4, HBD 1, PSA 64.94, QED 0.52
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(C)cc3)O2)cc1
InChIKey: OCRVTXACNOYUJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 401.44, ALogP 2.06, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: UTVHBHGNARQRMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.96, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): Cc1nc2c(N)nc(NCc3ccccc3)nc2s1
InChIKey: LCFLUTLCEWLMIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 271.35, ALogP 2.59, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2)cc1
InChIKey: HEZVYNJVGLSNSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c1OC(F)F
InChIKey: NSAOHDFDPAPARQ-IYARVYRRSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 613.75, ALogP 5.51, HBA 7, HBD 3, PSA 134.69, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HLQOIFRHFGXHDY-AZOCGYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1025.22
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3[N+](=O)[O-])O2)cc1
InChIKey: MHPVZCRBXYMPDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: PBUFMZMUQKRGQZ-HXUWFJFHSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIKey: HCTASJAOJYRGPC-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 605.65, ALogP 5.28, HBA 6, HBD 3, PSA 108.39, QED 0.29
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: BAMWYPCZJUTPAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of His6-tagged human USP1 expressed in insect Sf21 cells coexpressing untagged UAF1 assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 405.5, ALogP 2.63, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1.[I-]
InChIKey: DAZYYOOCMSQRCP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 394.54, ALogP 5.48, HBA 3, HBD 0, PSA 39.44, QED 0.26
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 313 nM (pChEMBL 6.5)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c4ccccc34)s2)cc1
InChIKey: SLMOKTWBUBMWJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 667.92, ALogP 6.89, HBA 7, HBD 2, PSA 122.3, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DQAHFXNORWIJPU-NKQBFHEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1147.48
Compound (SMILES): Cc1cc(CN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: JTOAKYPOVGNGDU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPRHJCSDNBGNBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)ccn1.[Na+]
InChIKey: BLRVWFVOEVFOFX-CBMZZMQDSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.53, ALogP 5.43, HBA 5, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: AVAGBFBSLZEQQD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.59, ALogP 3.85, HBA 6, HBD 0, PSA 62.32, QED 0.58
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)ccc2F)nc1Nc1cccc(CO)c1
InChIKey: ODPGTMKYDROGMV-PMACEKPBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 1 hr by ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 434.52, ALogP 3.8, HBA 7, HBD 3, PSA 76.55, QED 0.54
Compound (SMILES): O=C1NC(SCc2ccc(F)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: KFYBSMYKWRRXHF-XKZIYDEJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 5.82, HBA 4, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)o1
InChIKey: QFZSABHMTRUESZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 250.3, ALogP 3.47, HBA 3, HBD 1, PSA 52.05, QED 0.77
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: LWZZWCZCKSLZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.99, ALogP 4.04, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: IJGOZBLFBZMVDS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to dog GRP94 by fluorescence polarization assay
Measurement: Kd = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: SOAVEOJCKVRROO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 952.53, ALogP 8.17, HBA 15, HBD 6, PSA 224.38, QED 0.05
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-VNNZRSTGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 assessed as inhibition forskolin-induced cAMP accumulation after 15 mins by EIA
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: XNLCDPPTEOMPBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1cc(-c2nc(CN3CCC(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: IROGUEMYXINLOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.24, ALogP 7.16, HBA 10, HBD 2, PSA 109.34, QED 0.19
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21
InChIKey: FAHTXQGZATYBQZ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged TAF-1 (R1377 to D1503 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.38, ALogP 4.51, HBA 5, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: MTARPZNOQDLXRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: SUDPJHWRLKPICV-WPQVOQTLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at holding potential of -20 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 3686.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DINRAJUJWVTDNL-VLOLPVCOSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 428.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1141.35
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: NYQYIJOHBOZXCO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1
InChIKey: QDKOBTHTLKEGDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.31
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(F)cc2)cc1
InChIKey: DLMDCABCPGECOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 742.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): Nc1nc(NCc2ccsc2)nc2sc(-c3ccco3)nc12
InChIKey: PQWDMDZIOAGQDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: QJAPGFVRABWMEX-DARPEHSRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: KATIERVVLFWBPD-NTMONLPWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1035.22
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-RCUHSBBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(Cc3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: LBZXHERSMUUNEG-UHSQPCAPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.68, ALogP 3.82, HBA 6, HBD 1, PSA 47.53, QED 0.58
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: DSULJAVTIQEPAU-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 577.63, ALogP 4.82, HBA 7, HBD 2, PSA 102.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-PLXFJCCSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): Cn1nc2c(c1Cc1ccccc1)c(=O)oc1ccccc12
InChIKey: LHDZZHTYWHMBCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 290.32, ALogP 3.27, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: DEUWCHLOHKQMJS-CLCOLTQESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.05, ALogP 6.42, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S1
InChIKey: LTJRZRNWJPPHRZ-DHDCSXOGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.81, ALogP 4.24, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c(=O)n1O
InChIKey: HUDPOCQTKSTBFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 254.25, ALogP 1.59, HBA 4, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2-c2ccccc2)cc1
InChIKey: UUAHJUJREZDEMZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells using 2-OG containing [glycerol-1,2,3-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 6.83, HBA 4, HBD 1, PSA 60.33, QED 0.27
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: IIBZKDYAYJSSGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.73, ALogP 4.34, HBA 9, HBD 1, PSA 78.26, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: VRIACVNCRMFMHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 623.78, ALogP 4.44, HBA 9, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
InChIKey: IRKMSULWLDLTIK-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced grobeta RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.47, ALogP 3.92, HBA 6, HBD 3, PSA 117.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1
InChIKey: ZCHMHZZYJDWHDR-KVSWJAHQSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 515.99, ALogP 4.08, HBA 6, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
InChIKey: MKKPXKSTHSLXDI-WYQQXALMSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NOGZIKCVDIRZRX-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH T488A mutant (unknown origin) expressed in human HeLa cells using [3H]AEA as substrate after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.39, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.73