lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nn2cccnc2c1C(=O)Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F
InChIKey: XHIOCQXKIGYBIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 419.78, ALogP 3.21, HBA 7, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: OBIFLVXHXRJOKM-FQRJWFRCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE1 and BACE2 FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05M acetate, pH 4.5, 8% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 590 nm).
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.49, ALogP 4.24, HBA 6, HBD 1, PSA 84.29, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(N)c3)oc12
InChIKey: DKDLORLKLFRFBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(O)c3)oc12
InChIKey: SXIACZXXBHCKIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): Cn1ncc2c(-c3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)nc(N)nc21
InChIKey: RFCVWOOXKULKRR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.47, ALogP 3.18, HBA 7, HBD 2, PSA 104.87, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZIKAGOBNORGDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 579.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): N=C(N)NCCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: VTZMVMKHYIBVPC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 525.63, ALogP -0.25, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): N#CC[C@]1(n2cc(-c3nc(-c4cn[nH]c4)cn4nccc34)cn2)C[C@H](C#N)C1
InChIKey: HAOJZJBZTKOEDO-HJGJAMNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.39, ALogP 2.53, HBA 8, HBD 1, PSA 124.27, QED 0.59
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: NLGGKCSBKPXZNI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 4411 nM (pChEMBL 5.360000133514404)
Descriptors: MW 441.48, ALogP 2.99, HBA 6, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccco1
InChIKey: XSJNYKSOKXGHIE-CSKARUKUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 264.28, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(C)n[nH]c1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: PMYDDALNNRJAMC-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulator activity at GAL4-fused human PPARgamma LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.54, ALogP 6.43, HBA 4, HBD 2, PSA 88.35, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: HXWPNVVSLDCVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 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 438.53, ALogP 1.39, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: NXSGRMYAOVMFNB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 444.5, ALogP 5.35, HBA 4, HBD 3, PSA 99.35, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3n2)c1
InChIKey: JDCFUAOTTJAXJO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9838 nM (pChEMBL 5.010000228881836)
Descriptors: MW 506.55, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIKey: UMHLLKXJIRFELE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.18
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1
InChIKey: BUIKQPWVHPFFNQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.56, ALogP 5.2, HBA 7, HBD 3, PSA 138.02, QED 0.27
Compound (SMILES): C[C@H]1C=C(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C
InChIKey: NBZOFTWCMCHMEK-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12
InChIKey: LKBSRDKXQBJKNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.47, ALogP 1.2, HBA 7, HBD 5, PSA 160.7, QED 0.36
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: PNADDTDDDSRCHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 2.38, HBA 7, HBD 1, PSA 117.54, QED 0.73
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: JJRFJUFJOWCJMW-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.38, ALogP 3.14, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc(OC)c1OC
InChIKey: GFDYOHXOZOXYQL-QPJJXVBHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 535.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.44, ALogP 3.06, HBA 7, HBD 1, PSA 100.16, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1O
InChIKey: SNAVGSHSMXDKPJ-UXBLZVDNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 14870 nM (pChEMBL 4.829999923706055)
Descriptors: MW 306.32, ALogP 3.85, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5[N+](=O)[O-])ccc34)CC2)cc1
InChIKey: FHDADFAHPAARAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 501.54, ALogP 4.61, HBA 8, HBD 0, PSA 98.29, QED 0.2
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IKXIQVMSQGSVLL-UMYBCCRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.5, ALogP 1.11, HBA 7, HBD 4, PSA 128.56, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(CCc1ccc(F)cc1)cn2CCCCCC(=O)NO
InChIKey: YEDCLHGFPJLRAZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.55, ALogP 5.9, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CNCC(=O)NC1=CC2C(=O)c3ccc(NC(=O)CNC)cc3C(=O)C2C=C1
InChIKey: YMWIJQUKVDHYIL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of recombinant GST-tagged CARM1 (unknown origin) expressed in Escherichia coli using histone H3.3 peptide as substrate incubated for 120 mins in presence of [3H]-SAM cofactor by radioactive filter plate assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.42, ALogP 0.25, HBA 6, HBD 4, PSA 116.4, QED 0.56
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncccc24)C3)nc1C(F)(F)F
InChIKey: SJQFBBFEPIQMHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.47, ALogP 2.8, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): Cc1cc(-c2ccnc3[nH]ncc23)cnc1OCC12CCC(O)(CC1)CC2
InChIKey: LOAJWCCLCQRBIH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.45, ALogP 3.79, HBA 5, HBD 2, PSA 83.92, QED 0.74
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: NLEBZXVIMZTANW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9838 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): Cc1cnc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)o1
InChIKey: SROUOEJFTREOCF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 617.68, ALogP 4.72, HBA 9, HBD 2, PSA 154.2, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GSEMBIOOQOHPMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 672.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 492.65, ALogP 2.75, HBA 5, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): Cl.Oc1ccc(/C(=C(\CCCF)c2ccccc2)c2ccc(C3CNC3)cc2)cc1
InChIKey: CGSSLFWUOMOCPC-BTKVJIOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.5, ALogP 5.79, HBA 2, HBD 2, PSA 32.26, QED 0.5
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIKey: KTFPOWZNINMQLA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 361.79, ALogP 1.43, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
InChIKey: CJWBPPWAPHJBEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 315.38, ALogP 4.94, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: FMOBKUHELCHCKY-KALAAKLTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Agonist activity at rat glucagon receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 4925.58
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: MMQUJAWFSZRIKT-CYYJNZCTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 467.9, ALogP 3.15, HBA 10, HBD 3, PSA 190.9, QED 0.38
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: ICHCXQHWTRNWIJ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by radioligand binding assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: QFOYPGLCAPECCY-SUHOFRIBSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of human Galectin-1
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 549.53, ALogP 2.31, HBA 10, HBD 2, PSA 122.83, QED 0.35
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5ccncc5[nH]4)c3n2)c1)C1CCCC1
InChIKey: VXHLWTDOQNXFPD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.48, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1
InChIKey: DONNAKRKYALRDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)ccn2)C1
InChIKey: SFJPXLFAVIITJQ-DLBZAZTESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.51, ALogP 3.16, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(C)OC
InChIKey: ZUJNWRAQDSOTQS-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 396.44, ALogP 3.29, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: XYGKXJMVLXBHIE-VAWYXSNFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 506.61, ALogP 5.3, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CN=C=S)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PEDLBCRPVDJPRL-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Irreversible agonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cells assessed as effect on forskolin-induced cAMP accumulation incubated for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.45, ALogP 0.78, HBA 11, HBD 4, PSA 137.91, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: FQSIZHDZZSZOAZ-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.6, ALogP 4.66, HBA 5, HBD 2, PSA 101.88, QED 0.46
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIKey: WTAGZKRPXFDEPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.59, ALogP 4.57, HBA 5, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)ncn1C)CCC(=O)O
InChIKey: MRAANPJMJVOBSF-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulator activity at GAL4-fused human PPARgamma LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 6.13, HBA 5, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2cc(Cl)ccn2c1=O
InChIKey: ZUUCBWJDNLSDEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in goat anti human IgM/human IL4-stimulated CD69 cell surface expression on peripheral B cells incubated for 18 hrs by FACS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.02, ALogP 5.04, HBA 6, HBD 3, PSA 122.59, QED 0.28
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3n2)c1
InChIKey: KXCYRGBKUKXINQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CN1CCCCN(C)c2nccc3[nH]c(nc23)-c2c[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIKey: RSAWBXVHWNNICD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.55, ALogP 4.83, HBA 5, HBD 2, PSA 76.73, QED 0.36
Compound (SMILES): CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIKey: GYJNFCRUTKYKNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 471 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.49, ALogP 2.82, HBA 10, HBD 1, PSA 98.81, QED 0.51
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: ACKUOPORWYFMTA-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity in human KARPAS-1106P cells incubated for 2 hrs by proteasome-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 614.74, ALogP 3.08, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc(Cl)c1
InChIKey: AVPWRHUUQUMMJK-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.93, ALogP 3.47, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: ZRUVEPMRKNDOFH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 4.04, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccoc2)c(O)c1
InChIKey: CKLKGTSPOBHCEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed in HEK cells transfected with CNG assessed as increase in cAMP level measured up to 1 hr by ACTOne membrane potential dye based assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 280.28, ALogP 3.59, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): NC1CC1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCc1cn2ncc(-c3ccnc(OC)c3)c2nc1NC
InChIKey: QMOBMSIEJTZRFX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using biotin-labelled KKKVLTQMGSPSIRCSpSVS substrate in presence of [gamma33P] ATP measured after 40 min
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.34, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: BKYJCDTWBVQLTK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 606.68, ALogP 5.83, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): COc1ccc2occ(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: SWFZHTZTBBYBRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 46270 nM (pChEMBL 4.329999923706055)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-MMZHMKMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2cccc(-c3cccnc3)c2)C(C)C)cc1
InChIKey: KLYXWCSCAZCHTI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.54, ALogP 5.52, HBA 3, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): C[C@@H]1CCN(c2cc(-c3ccccc3)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: GMXQOYPSMSJQRK-CRAIPNDOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.75, HBA 6, HBD 0, PSA 59.21, QED 0.48
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1
InChIKey: YMBIMUZYHSNFFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 672.22, ALogP 5.32, HBA 11, HBD 3, PSA 148.84, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3cc(O)c(O)c(O)c3)nn2)cc1
InChIKey: SBMPGODWJQWUKB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 339.4, ALogP 3.41, HBA 6, HBD 3, PSA 91.4, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: UFKIKPLPYOYMOM-USJMABIRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I-Tyr11]-SS14 from human SSTR1 expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1387.61
Compound (SMILES): Cl.[2H]C([2H])([2H])OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: PFKJVWIMJKFOGW-GSBCXTGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.79, ALogP 1.52, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNZMDPLUGFNZSA-OPWNRWBESA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX by fluorescence based assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 4489.22
Compound (SMILES): Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: IFTGJDSAOAUHRL-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3ccccc3)cc(Nc3ccccc3)c12
InChIKey: LHUKYVNIYFDOOU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (107 to 449 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 362.43, ALogP 6.09, HBA 2, HBD 2, PSA 44.89, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)c(F)c1
InChIKey: RIBULBQFJRCQAZ-XVNBXDOJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.38, ALogP 3.18, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NFFOARSMZVEQBA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 382.41, ALogP 0.78, HBA 8, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UUROQRRZHCJWGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 484.59, ALogP 5.82, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): Cc1ccc(Cc2cn(CCCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)cc1
InChIKey: KUHMFDUAPFQWCB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.59, ALogP 6.27, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-ZFWWWQNUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: MECMHMVDUUQHDR-ZDERHKTGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.51, ALogP 5.47, HBA 5, HBD 2, PSA 104.11, QED 0.24
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YIIVHSSRABZYBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: MTLYFKMTORWDHI-NMLACTOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as reduction in MCP1-induced chemotaxis measured after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 478.52, ALogP 2.65, HBA 6, HBD 2, PSA 90.46, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: GIQMTTHGZSYLRA-UNMCSNQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: In Vitro Assay: Tango CXCR7-bla U2OS cells are detached from culture dishes with 0.05% trypsin-EDTA and collected in growing medium (McCoy's 5A 90% (v/v), dialyzed FCS 10% (v/v), 0.1 mM NEAA, 25 mM HEPES (pH7.3), 1 mM sodium pyruvate, P/S 1% (v/v) 50 μg/ml Hygromycin, 100 μg/ml Geneticin, 200 μg/ml Zeocin), spinned down and resuspended in assay medium (McCoy's 5A 90% (v/v), dialyzed FCS 1% (v/v), 0.1 mM NEAA, 25 mM HEPES (pH7.3), P/S 1% (v/v)). 10′000 cells per well (in 30 μl) are seeded in a 384 well plate (black-walled, clear bottom). The plate is incubated at 37° C./5% CO2 for 24 hours. Test compounds are dissolved to 10 mM in DMSO and serially diluted in DMSO to 500× of the final concentration for dose response curves. Compounds are then diluted 1:100 in assay medium to 5× of the final concentration. 10 μl/well of diluted compounds are added to the assay plate and incubated for 15 minutes at 37° C. Thereafter CXCL12/SDF1-α is diluted in assay medium to 5× of the final concentration (its EC80 value for receptor activation) and 10 μl/well are added to the assay plate. The agonist leads to activation of the receptor and therefore to b-arrestin recruitment. Compounds acting as antagonists reduce this activation. The plate is incubated for 22 hrs at 37° C. 10 μl/well of detection reagent (LiveBLAzer-FRET BIG (CCF4-AM) substrate) is transferred to the assay plate and the plate is incubated for 2 hours at room temperature protected from light. Fluorescent counts are determined (Scan1: Ex 409/20 nm, Em 460/30 nm, Scan 2: Ex 409/20 nm, Em 530/30 nm).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.58, ALogP 3.58, HBA 7, HBD 2, PSA 113.25, QED 0.47
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CO)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IZZFNAUKHJUKPH-IPYZYDJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.46, ALogP 0.23, HBA 7, HBD 4, PSA 111.49, QED 0.55
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ncc2cn1)C1CC1
InChIKey: DWGCAAXSZGFCGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.43, ALogP 2.16, HBA 7, HBD 3, PSA 104.72, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: NNAQWWLMBDNEAL-YCRREMRBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.3, ALogP 4.46, HBA 3, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1
InChIKey: MYGGVUPLFLLFHT-KNBIDVKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 611.68, ALogP 7.06, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 transfected in rat GH4-C1 cells assessed as inhibition of ACh-induced response at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): C[C@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VIHNKLOUNODTJW-SGKWCMOWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 677.63, ALogP 4.42, HBA 6, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIKey: NFYUFTSYYMYPCG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.62, ALogP 5.45, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
InChIKey: UKIVPXWUVXIMDE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08