lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: IIBMDGVYQXUMTJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.5, ALogP 3.22, HBA 4, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: JRNAXRGHBFTWNB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.44, ALogP 3.58, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QNJQQQVLZFBXCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.01, HBA 5, HBD 1, PSA 106.38, QED 0.67
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIKey: OKRLGXAKWOBIAW-YZZKKUAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 607.09, ALogP 4.6, HBA 9, HBD 1, PSA 116.98, QED 0.33
Compound (SMILES): COc1cccc(-c2n[nH]c3ncc(Nc4cccc(O)c4)cc23)c1
InChIKey: FXZCSYXEGFNOPO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.36, ALogP 4.08, HBA 5, HBD 3, PSA 83.06, QED 0.52
Compound (SMILES): C/C(=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)C(=O)O
InChIKey: UJMZKOBSLDXUHY-ZRDHHNBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.62, ALogP 7.36, HBA 3, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CC(C)CCn1cnc2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: OYTSXCFOGSTFSE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MOLM-13 assessed as reduction in cell viability measured after 72 hrs by MTS assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 333.34, ALogP 3.6, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc([N+](=O)[O-])cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MJFVZPZGYDMVOQ-BNZUBNTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 607.75, ALogP 6.61, HBA 7, HBD 1, PSA 86.1, QED 0.22
Compound (SMILES): Cn1c(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21
InChIKey: FKJDXCHMRVVEIN-DIINWTLSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galactin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.4, ALogP 2.69, HBA 9, HBD 4, PSA 134.27, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: FENRDXNNEXLLLB-DXYQMANYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1160.33
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: DHOAUUFCDICXBZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 750.85, ALogP 7.72, HBA 11, HBD 0, PSA 118.15, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccccn3)C2=O)cc1
InChIKey: QNQHJPVWXIDHSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for incubated for 1 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): C#CCN(C)C1=CC(=O)c2ccccc2C1=O
InChIKey: RIBONKYFCWAMKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 225.25, ALogP 1.51, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)CCN2CCOCC2)nc1-c1cnn(C(C)C)c1
InChIKey: AHIVAWQECJUEHC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 475.6, ALogP 3.58, HBA 8, HBD 1, PSA 88.41, QED 0.56
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KBTIPGCKNKNELR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.56, ALogP 4.8, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): CCc1cccc([C@@H](O)C(=O)Nc2ccc(-c3cnc(N)c(C(=O)NC(C)C)c3)c(C)c2)c1
InChIKey: XHUVPVATWTZPPU-HSZRJFAPSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.55, ALogP 4.01, HBA 5, HBD 4, PSA 117.34, QED 0.44
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: KVVLNFCQHKOZRL-ZACQAIPSSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.44, ALogP 1.67, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccnc2)c(-c2cn(C)nn2)c1
InChIKey: LYFPCUDOWNNWNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 2.21, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc([N+](=O)[O-])cc3)CCS2(=O)=O)cc1
InChIKey: KQRHFQDQWOOXKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 297.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 454.53, ALogP 0.89, HBA 7, HBD 1, PSA 143.92, QED 0.48
Compound (SMILES): N#Cc1nc2ccc(Cl)cc2o1
InChIKey: WRGAPTQLONVIEY-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta 5 chymotrypsin-like activity (unknown origin) using Suc-LLVY-AMC as substrate for 90 mins by fluorescence based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 178.58, ALogP 2.35, HBA 3, HBD 0, PSA 49.82, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: YWBAIMBUXVDTQE-OYSHDIIGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.46, ALogP 2.39, HBA 7, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RGVBFCBKZDWNNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(OC)cc3)cccc21
InChIKey: OFPDGWCOJZKJBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.49, ALogP 4.24, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)c2)CC1
InChIKey: KMRRAHVRJDHPQG-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIKey: TTZTXACJKBBXCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 452.5, ALogP 2.27, HBA 9, HBD 1, PSA 135.11, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NC(=O)c2ccccc2)CC1
InChIKey: JXFLXPMLHHQYHZ-SFTDATJTSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Inhibition of human TRPML2-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 393.53, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: PMYJNKKMLWTZIE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of full length human N-terminal His-tagged/TEV cleavage fused PHD2 expressed in baculovirus infected insect cells using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.35, ALogP 2.86, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SCLLZBIBSFTLIN-IFMUVJFISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)cc4)c4ncnc(N)c34)ccc2o1
InChIKey: QSYWGDMGBBKVNH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.4, ALogP 1.97, HBA 10, HBD 4, PSA 171, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCCC(C(F)(F)F)C4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YNQBBWMJOALWNR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 663.72, ALogP 5.8, HBA 8, HBD 2, PSA 131.41, QED 0.22
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCN/C1=N\C#N
InChIKey: SHGAKPXLJNIFBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.46, ALogP 3.77, HBA 3, HBD 2, PSA 84.28, QED 0.65
Compound (SMILES): O=C(NCCc1cccs1)Nc1ccc(Cl)cc1
InChIKey: GOTKACBYTSNYTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.78, ALogP 3.77, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIKey: ROMPEXMBODHHSH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.89, ALogP 5.44, HBA 6, HBD 1, PSA 53.52, QED 0.54
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nnc(Cc3ccccc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: GSVSEJSONIWPEN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.52, ALogP 4.75, HBA 7, HBD 2, PSA 110.47, QED 0.37
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(N)=O)c3)c(=O)oc2c1
InChIKey: QWLHHPHKMDMZOJ-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.52, ALogP 3.52, HBA 6, HBD 2, PSA 114.87, QED 0.48
Compound (SMILES): Cc1c(OCCCCOc2cncc(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: CODNVLPFPDYVJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.49, ALogP 4.65, HBA 6, HBD 2, PSA 105.95, QED 0.43
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: HJCZOBLYJWGMDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 657.72, ALogP 4.22, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: LADJEJIWLZWLBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 376.44, ALogP 4.45, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RANCBJGEACYPQV-UBJXRDOQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 661.85, ALogP 2.33, HBA 8, HBD 6, PSA 170.36, QED 0.09
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(O)cc3)c2C)c1
InChIKey: SERHTPMJGAUCNN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 375.41, ALogP 2.13, HBA 8, HBD 1, PSA 103.54, QED 0.73
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccnc(N)c4)ccc3C2=O)c1
InChIKey: TYRWWLZZPKKPMK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: ZPRANXAOQIWXKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 57.31 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.93, ALogP 2.97, HBA 9, HBD 4, PSA 137.94, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3c(nc4ccccc43)c(N)n2)c1
InChIKey: VAHCRXIFIIHVQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cell membrane preincubated for 5 mins followed measured after 50 mins by radioligand competition binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 317.35, ALogP 3.09, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): CCN(CCO)C(=S)SSC(=S)N(CC)CCO
InChIKey: OQYXONFXDGOXHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 328.55, ALogP 1.57, HBA 6, HBD 2, PSA 46.94, QED 0.56
Compound (SMILES): O=C(O)[C@H]1NCC[C@H]1CCCB(O)O
InChIKey: AMHQFAXDSRWEOU-RQJHMYQMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 201.03
Compound (SMILES): CC(=O)c1cc2c(C)c3c(c(C)c2oc1=O)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)O3
InChIKey: CBJOAYJCGRJZGB-BSJBPABPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 536.71, ALogP 6.84, HBA 6, HBD 2, PSA 96.97, QED 0.18
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: HUJPRSPSMBVKRV-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C/C(=O)O
InChIKey: IRQQCJRUKIGIIW-OQTZAMQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.57, ALogP 6.66, HBA 3, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: FDLKJFQEVHDWOZ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.6, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccccc4)c3n2)cc1
InChIKey: KWZMLARYZJWIGD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.54, ALogP 7.28, HBA 7, HBD 1, PSA 72.28, QED 0.17
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: DGVPNVQBSCWKJG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.61, ALogP 4.86, HBA 8, HBD 2, PSA 117.06, QED 0.31
Compound (SMILES): CC(C)CSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: HQCRVOONNUHMMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 385.44, ALogP 4.2, HBA 6, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)COCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: GPLNUDIJFMSVJZ-DVRVPOOOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD2 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 896.95, ALogP 1.78, HBA 14, HBD 3, PSA 227.05, QED 0.14
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCC(=O)N[C@H](C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: IOOKGNDXFBQOTQ-UHAJSSBPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1077.76
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(C)c(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: NWQHBBXHIBVFNN-WMPKNSHKSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant full-length human TTK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay relative to control
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41
Compound (SMILES): CC(=O)Nc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: LXUFHOXOQHQDGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-FAZIRXHDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(N3CC(C)OC(C)C3)cn2)cc(Cl)n1
InChIKey: LLHISOBLTLRHPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.94, ALogP 3.77, HBA 6, HBD 2, PSA 88.61, QED 0.67
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: SPGJMJNSJIJNQA-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15 mins followed by varying concentrations of substrate addition for 15 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 571.63, ALogP 6.27, HBA 5, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3C(F)(F)F)c(=O)oc2c1
InChIKey: GJJDFOZJWCAKIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 7.66, HBA 3, HBD 0, PSA 39.44, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VLQHYJWBHGEYBX-IDIMHKJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc([C@@H](C)c2ccccc2)n1
InChIKey: SBICOINJVJVSIX-DDGCZPKESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.46, ALogP 2.09, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YINIQNXRRAYBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 659.69, ALogP 4.06, HBA 10, HBD 1, PSA 131.66, QED 0.28
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCSCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: ZLDFSVNTSFBKGJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 499.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 919.06, ALogP 9.71, HBA 11, HBD 2, PSA 160, QED 0.09
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: HPOOLCARYVSGMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 457.56, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)CCOc3cccc2c3)cc1OC
InChIKey: VHPLQZSHAKNOLI-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 757.92, ALogP 7.8, HBA 10, HBD 0, PSA 119.06, QED 0.21
Compound (SMILES): NC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: QEDKUBSJJVMHTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 372.35, ALogP 3.34, HBA 4, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCCN3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIKey: INKXJEPQZWCHCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 46.69 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.05, ALogP 3.96, HBA 9, HBD 5, PSA 140.74, QED 0.14
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: COHDKWGFXGVKNA-FWGANANOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.65, ALogP 5.73, HBA 3, HBD 3, PSA 44.29, QED 0.25
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: VSQILWJHLPJYGP-CYBMUJFWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.8, ALogP 2.59, HBA 7, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Br)cc1
InChIKey: BPMDMDROJOGDRW-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 540.54, ALogP 8.53, HBA 3, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)cc4)CC3)c2n1
InChIKey: KFEYIAJIUJJIRU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.4, ALogP 4.2, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: FEAZPCVGCIRWDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.81, ALogP 3.8, HBA 12, HBD 2, PSA 159.35, QED 0.25
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)Nc1ccccc1
InChIKey: JAGDPXWZXXDZGP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.43, ALogP 2.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)C(C)C)cc1
InChIKey: KFYBFZOHHDWAIN-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 556.68, ALogP 3.23, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): CN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
InChIKey: KNGQPRZPODEMOV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 901.02, ALogP 8.55, HBA 11, HBD 3, PSA 166.04, QED 0.08
Compound (SMILES): COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1
InChIKey: AZAOPXCUWDXTQL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.41, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1nccc(N2CCc3nc(C4(C(=O)Nc5ccc(F)cc5)CCC4)ccc32)n1
InChIKey: QEAFNDOFUYUDGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.46, ALogP 4.07, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C(C)(C)C)c(Cl)s1
InChIKey: AVFORASMUUZGJJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.06, ALogP 4.96, HBA 9, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccnc1
InChIKey: HLACTVZVPBDWMU-WNRNVDISSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.42, ALogP 1.34, HBA 5, HBD 2, PSA 89.55, QED 0.84
Compound (SMILES): CNc1ncc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cc1C(=O)NC(C)C
InChIKey: RLQQJEXTCSZPIW-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.5, ALogP 4.19, HBA 5, HBD 4, PSA 103.35, QED 0.42
Compound (SMILES): O=C(C1CC1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: IPYHWCJQELDJKC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.52, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)(F)c1ncncc1CNc1cc(N[C@H]2CC[C@@H](O)CC2)c(C#N)cn1
InChIKey: OBGSXFHKYFQXJY-IYBDPMFKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 384.46, ALogP 3.28, HBA 7, HBD 3, PSA 106.75, QED 0.7
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: IDDGWFOBQGQBGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 595.79, ALogP 5.19, HBA 5, HBD 2, PSA 88.75, QED 0.34
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: GVLBROJHBALOBD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at His-tagged human FXR LBD assessed as induction of coactivator SRC-1 peptide recruitment measured after 30 mins by plate reader analysis
Measurement: EC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 547.44, ALogP 7.24, HBA 6, HBD 1, PSA 92.35, QED 0.28
Compound (SMILES): O=S1(=O)CCC(O)(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: VTOPUMYXPVWTOE-WMTXJRDZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 661.63, ALogP 5, HBA 6, HBD 2, PSA 100.54, QED 0.27
Compound (SMILES): COCc1cc2cc(/C(=N\O)Nc3cccc(Br)c3)ccc2o1
InChIKey: OITQVRCGHNZYSR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.22, ALogP 4.59, HBA 4, HBD 2, PSA 66.99, QED 0.3
Compound (SMILES): COc1ccc(C)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: NOBJPNQIXTZNJE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.49, ALogP 3.71, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Nc1c(-c2c[nH]c3ccccc23)ccc2[nH]nnc12
InChIKey: XCKZNNNHJDXOHT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.28, ALogP 2.69, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCOC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: PGWDDLZRCWTWAG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 536.1, ALogP 6.09, HBA 6, HBD 1, PSA 73.22, QED 0.26
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(C4CCN(C)CC4)n3c2)o1
InChIKey: IIMADOKMWMOETN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 524.67, ALogP 5.16, HBA 9, HBD 0, PSA 80.52, QED 0.3
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c13)C2=O
InChIKey: DQRVZIFGESNLBU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.53, ALogP 3.23, HBA 7, HBD 2, PSA 103.45, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: XVAHAWKTBLWERX-OEMINAGZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to recombinant human N-terminal GST-tagged P38alpha MAPK expressed in Escherichia coli using ERKtide as substrate by mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2543.15
Compound (SMILES): CCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: WVMDBISTNBNDSL-GAHAIKQWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(C)N(C(=S)SSC(=S)N(C)C)C(C)C
InChIKey: ZHYIQROPHIOGQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl
InChIKey: GSQVFZPYARKXRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 4.495 nM (pChEMBL 8.350000381469727)
Descriptors: MW 454.92, ALogP 3.57, HBA 8, HBD 4, PSA 111.64, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: JIBBGYSUSKAPDY-KLPPZKSPSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET V804M mutant fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.36, ALogP 2.33, HBA 6, HBD 3, PSA 97.19, QED 0.69