lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(=O)N(CCN)Cc2ccccc2)c2c1-c1ccccc1OC2
InChIKey: NPZOLEBIGLVKET-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.58, HBA 5, HBD 1, PSA 73.38, QED 0.76
Compound (SMILES): O=C(CCNCC1(O)CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: HKFJRKDYNHAKBZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.57, ALogP 2.51, HBA 8, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)CCc3ccncc3)sc2n1
InChIKey: NSJFEECPDMUZHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.41, ALogP 3.71, HBA 5, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.Cl
InChIKey: FLJOQTGRXZHULF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 445.51, ALogP 3.53, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC(N)=O.O=CO
InChIKey: CPSGQMHVWQOVJF-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.41, ALogP 1.84, HBA 5, HBD 5, PSA 142.9, QED 0.31
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Nc1ncnc2sc(-c3ccccc3)c(-c3cccc(O)c3)c12
InChIKey: QCWRZLCYTPTRAK-OAQYLSRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.55, ALogP 5.84, HBA 6, HBD 3, PSA 95.34, QED 0.28
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCCC2)CC3)nc1NC1CCOCC1
InChIKey: YXCYDYVOLWUXNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478.64, ALogP 3.82, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3c([N+](=O)[O-])cccc3c2=O)cc1
InChIKey: QHFYYEJDRXOQFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Ellman's spectrophotometric method
Measurement: Ki = 60.79 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.33, ALogP -0.07, HBA 8, HBD 2, PSA 175.23, QED 0.46
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: YCWBWJRUTCHQOD-XZLFUWJJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 960.11, ALogP -1.58, HBA 12, HBD 13, PSA 369.04, QED 0.02
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: JWQZCZXIFRYSHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of FAM-labeled peptide binding to full-length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus infected Sf21 insect cells at preincubated for 10 mins followed by FAM-labeled peptide addition and measured by off-chip mobility shift assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 335.34, ALogP 2.91, HBA 4, HBD 3, PSA 110.68, QED 0.52
Compound (SMILES): COc1cc(O)c2c3c1-c1ccc(O)cc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@@H]31
InChIKey: YMHMENGUEDOQRN-QIAKTKIMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.4, ALogP 4.67, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): COC(=O)CC1CC2CC(F)(F)C(C1)N2Cc1ccccc1
InChIKey: XXNYMPPUQFEXAY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 309.36, ALogP 3.24, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): NCc1cc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: IXWMDLDHXLUISP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 223.28, ALogP 2.69, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)c(Cl)c3cn[nH]c(=O)c23)c1
InChIKey: YIFKWRHDBDXBPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.9, ALogP 3.71, HBA 6, HBD 4, PSA 108.72, QED 0.53
Compound (SMILES): CC(=O)NC(N)=S
InChIKey: IPCRBOOJBPETMF-UHFFFAOYSA-N
Target: Taste receptor type 2 member 38 (SINGLE PROTEIN), Homo sapiens
UniProt: P59533
Assay: Activity at human TAS2R38 expressed in HEK-293T-Galpha16-gustducin44 cells assessed as effect on calcium response by FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 118.16, ALogP -0.63, HBA 2, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2ccccn2)no1
InChIKey: QCXQGOYAFKTGQO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.35, ALogP 2.08, HBA 6, HBD 0, PSA 93.37, QED 0.72
Compound (SMILES): Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1CC(=O)OC(C)(C)C
InChIKey: JPYUYDPJLWNBEW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.84, ALogP 3.47, HBA 6, HBD 0, PSA 65.6, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: CNFLPGMYCVAPPL-SREHDYERSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.69, ALogP 3.99, HBA 4, HBD 3, PSA 81, QED 0.59
Compound (SMILES): Cc1nn(C)c(-c2ccccc2)c1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: HGISQDAVZJLECG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells after 60 mins by ADP-Glo assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.46, ALogP 3.68, HBA 8, HBD 2, PSA 107.67, QED 0.45
Compound (SMILES): CCCN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RYYQBEUSAGAJPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.48, ALogP 5.81, HBA 6, HBD 1, PSA 79.18, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(C(OC2CCCCC2)c2ccccn2)cc(C(C)(C)C)c1O
InChIKey: ROVTVZMXAADNHD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.59, ALogP 6.82, HBA 3, HBD 1, PSA 42.35, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JKHMCIQJYKBOAR-XICOUIIWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 644.75, ALogP 4.55, HBA 11, HBD 1, PSA 155.14, QED 0.1
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnn(Cc5ccccc5)c4)cc3s1)CCNC2
InChIKey: XUHROUNCAVQUJY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 572.76, ALogP 5.15, HBA 9, HBD 3, PSA 93.1, QED 0.19
Compound (SMILES): CC(C)[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NOVCCZLKNWAHGH-NDEPHWFRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.65, ALogP 5.25, HBA 6, HBD 1, PSA 64.6, QED 0.45
Compound (SMILES): NCc1nc2cc(Cl)ccc2[nH]1
InChIKey: WVBPEUGZSSDGPT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 181.63, ALogP 1.67, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: IYDYCRSCRZSJEV-ZYBCLOSLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 838.87, ALogP 9.84, HBA 11, HBD 0, PSA 165.21, QED 0.09
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ncns1
InChIKey: MLCRPAVSJQQFBJ-LREOWRDNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 290.26, ALogP 1.92, HBA 8, HBD 2, PSA 133.17, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccnc(OC3CCCCC3)c12
InChIKey: SZWNAVSPEUVUHU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 231.3, ALogP 2.98, HBA 3, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: TYOHYARYLQGJRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.66, ALogP 3.6, HBA 6, HBD 4, PSA 105.14, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: FSVAZTJDHDBWGE-VMASKTGBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1714.05
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1
InChIKey: GLXLQPOAQOXNGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.39, ALogP 5.44, HBA 5, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)cc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: ACPASFMFRTXOLO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.06, ALogP 6.7, HBA 5, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3ccc(O)cc23)c1
InChIKey: GQEYCSZFVPAZJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.17, HBA 2, HBD 3, PSA 62.04, QED 0.63
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: QDGHREVQMWQVBQ-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 4.18, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1ccc(C(/C=C\CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: BUKLZGRKBWTZGL-YQLNASGTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 515.65, ALogP 5.79, HBA 5, HBD 1, PSA 68.23, QED 0.26
Compound (SMILES): COC(=O)Cc1nc2ccc(-c3c(C)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2s1
InChIKey: DDZXLUUVEVVJQN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 5.66, HBA 7, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): CC(C)Cc1cc(C(=O)NCC2C3CN(CCC(C)(C)C)CC23)nn1-c1ccccc1
InChIKey: BTOCVKXISIRIDV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 422.62, ALogP 4.41, HBA 4, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccsc4)S3(=O)=O)c(F)c2)CC1
InChIKey: SQVPZPSSPULWCF-KSFYIVLOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.62, ALogP 3.61, HBA 5, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: ZBSDRBBSENTZOY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.47, ALogP 4.1, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): O=C(CC1COCCN1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: UCZPUZYBCUMFFV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.56, ALogP 2.99, HBA 7, HBD 3, PSA 75.28, QED 0.61
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2[nH]1
InChIKey: CBVALILBWUFCOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.34, ALogP 5.22, HBA 2, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): CN1c2ccccc2Sc2cc(/C=C3/SC(=S)N(CC(=O)N(CC(=O)O)CC(=O)O)C3=O)ccc21
InChIKey: RPMVBXUUBKNVLH-GIJQJNRQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta 1 to 42 (unknown origin) in PBS buffer at pH 7.4 assessed as binding constant by fluorescence based assay
Measurement: Kd = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 529.62, ALogP 3.12, HBA 8, HBD 2, PSA 118.46, QED 0.41
Compound (SMILES): C/C=C/C(=O)Nc1cccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: YNQZPZJSIATGDF-ZORWUYOKSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.41, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: ZFNZYQPWVFEMEP-GWMMUDDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 665.15, ALogP 0.03, HBA 7, HBD 6, PSA 222.47, QED 0.14
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCCC)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: SCJJFSFXPQSOEX-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 529.63, ALogP 4.53, HBA 7, HBD 3, PSA 138.18, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)CCc1ccccc1)OCc1ccccc1
InChIKey: GXOCDWNIEOAISL-IGFRKTAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 2, PSA 93.21, QED 0.27
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(=O)c3cc(Cl)ccc3F)CC2)c1=O
InChIKey: WHQSKZQTZZUTIR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.94, ALogP 4.4, HBA 6, HBD 1, PSA 95.2, QED 0.53
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIKey: YWLVJQORXVMVHX-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.74, ALogP 3.59, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1cccnc1C1CCN(CC2CCN(c3cnccn3)CC2)CC1
InChIKey: ZYYIGGBRIFVPNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 367.5, ALogP 2.98, HBA 6, HBD 0, PSA 54.38, QED 0.81
Compound (SMILES): O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Br
InChIKey: JYMQNTALXSHRLU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 349.23, ALogP 1.85, HBA 4, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): COc1ccc(-c2cnc3cnc(-c4ccc(O)cc4)cn23)cc1
InChIKey: JASBOEXSDWJWCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 10458 nM (pChEMBL 4.980000019073486)
Descriptors: MW 317.35, ALogP 3.78, HBA 5, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: ILCKGRVWMQNEQC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.45, ALogP 5.34, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): CN1CC#CCN(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: GGBCISIUNUPPAO-NMMLVPDBSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 924.08, ALogP 1.44, HBA 9, HBD 10, PSA 281.35, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C)c3)n[nH]c2c1
InChIKey: YDNKVGSHYQPIMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.47, ALogP 6.21, HBA 4, HBD 2, PSA 75.6, QED 0.32
Compound (SMILES): Cc1nc2sc3c(NCc4ccc(F)cc4)nn(C)c3c2c(C)c1Cl
InChIKey: NLPSMTDJQAEISO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 5.2, HBA 5, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCNCC2)n1
InChIKey: OUFJUSKEZCVXOD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.18, HBA 9, HBD 1, PSA 92.53, QED 0.41
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccncc2)C(C)C)cc1
InChIKey: YSHTXFHSWVQKBV-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.46, ALogP 3.29, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)c1ccccc1
InChIKey: BSQKZSZVOHIWGA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 274.32, ALogP 3.73, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(C)=O
InChIKey: PPPBYCQPLCLSRE-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.25, ALogP 1.51, HBA 5, HBD 1, PSA 77, QED 0.88
Compound (SMILES): O=S1(=O)c2ccccc2CN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KWLBSMLTMLKNRY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.33, ALogP 2.84, HBA 8, HBD 3, PSA 132.95, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2O)n1)[C@@H](CC)N(O)C=O
InChIKey: HRDQVCPUPGUDCG-WZONZLPQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 544.61, ALogP 3.18, HBA 8, HBD 5, PSA 178.39, QED 0.07
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4C5CCC4CC(F)(F)C5)ncc3Cl)ccc21
InChIKey: JITWQTRYOPPRSH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.99, ALogP 4.45, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: MEIRIHYHQUTMKH-IARZGTGTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 671.8, ALogP 2.66, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(Cc2noc(-c3ccccc3)n2)cc1
InChIKey: OXLNMEDUEZIBFQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.3, ALogP 2.45, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCCC3)cc21
InChIKey: HCHMABICBOFYLV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 4.58, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: XGUFEENWPFGFKD-OIDHKYIRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using tosyl-Gly-Pro-Lys-pNA as substrate after 10 mins by UV/Vis photometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 676.84, ALogP 3.66, HBA 6, HBD 6, PSA 180.26, QED 0.07
Compound (SMILES): Nc1ncc2ccn(-c3ccnc(C#CC4(O)CCCCC4)c3)c2n1
InChIKey: XRYCZOXAGJIBSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.4, ALogP 2.44, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Cl.Fc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1
InChIKey: JMGSYJVDHFHZCA-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 292.31, ALogP 2.52, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C3CC3)c2c1
InChIKey: AYALJFPEQMMMSC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.48, ALogP 4.02, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: KJAAPZIFCQQQKX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.53, ALogP 5.44, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): CC(C)(NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1)C(N)=O
InChIKey: NKQZNVSRAZEWPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.46, ALogP 1.8, HBA 5, HBD 3, PSA 119.11, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCCCC3)o2)cc1OC
InChIKey: BYSXYFYNCUJKEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 449.43, ALogP 5.31, HBA 7, HBD 0, PSA 69.85, QED 0.51
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: XVUBVQJAASLZOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.47, ALogP 4.44, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(OC)c2)o1
InChIKey: PTKFCGFRJJAIMG-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.48, ALogP 2.94, HBA 6, HBD 3, PSA 121.11, QED 0.14
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)c2ccccc2O)cc1
InChIKey: WAZBHMZCDOETDE-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.37, ALogP 2.03, HBA 4, HBD 4, PSA 82.62, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C\c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIKey: CVSHHZDMYAPZPV-MNSPFLJWSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from recombinant GST-tagged P300 (unknown origin) after 30 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 723.65, ALogP -3.41, HBA 12, HBD 13, PSA 377.19, QED 0.03
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1nn(C(C)C)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)ccc12
InChIKey: HUTDLUHCYMEVAS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCCCCOc1ccc(C(=O)Nc2ccncc2)cc1-n1cnnn1
InChIKey: YQAUJJVITHWVSO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.4, ALogP 2.88, HBA 7, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: SHEAMBFMQXGRGC-ISUQDIJNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 2474.85
Compound (SMILES): CC(=O)Nc1ccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: LTDSTUMOKIFRPL-WOJGMQOQSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.49, ALogP 3.73, HBA 5, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(F)cnc12
InChIKey: HPVWZWGLLFFWCR-CERTXYRMSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.45, ALogP 4.15, HBA 6, HBD 3, PSA 116.68, QED 0.43
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: DYAFUGCRNAWYLO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 565.46, ALogP 6.8, HBA 4, HBD 4, PSA 124.18, QED 0.2
Compound (SMILES): COc1cc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIKey: UGNSBCMBXJAMMP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.52, ALogP 3.73, HBA 7, HBD 2, PSA 94.09, QED 0.67
Compound (SMILES): COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(Cl)c1O
InChIKey: QWOKKWWLKWCNAS-POHAHGRESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 398.67, ALogP 4.54, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: GYXPLPKVEMRZIW-VSUYVWOUSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 792.89, ALogP 1.21, HBA 16, HBD 6, PSA 246.5, QED 0.05
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccn(C(F)F)c2=O)c1
InChIKey: DFUYELRRSQBNTH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 500.45, ALogP 4.69, HBA 6, HBD 1, PSA 87.36, QED 0.5
Compound (SMILES): CCCCCCCC(=O)SCC/C=C(\F)[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: SFAXIIRLEIWVMY-DYFJFAIHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 640.87, ALogP 5.33, HBA 10, HBD 2, PSA 126.82, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIKey: FDEATVNEVKUYSK-ZRBLBEILSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 569.66, ALogP 2.41, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: IYLXSDCMIHVTDE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.32, ALogP 3.33, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)nc2n1
InChIKey: POVCVIYMBNLYDZ-SAABIXHNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.55, ALogP 4.05, HBA 7, HBD 2, PSA 113.46, QED 0.54