lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)CC(=O)O)cc1
InChIKey: PZBQYLDGVSQMGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.42, ALogP 5.97, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): OCCCNc1ccnc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: CXELNJALEVTKCV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.4, ALogP 3.6, HBA 6, HBD 2, PSA 76.11, QED 0.68
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nccn12
InChIKey: IRDDESQGXYVSBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 217.27, ALogP 2.07, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ncccc12
InChIKey: ZYNMJVLQDGCUHD-CPJSRVTESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 547.66, ALogP 2.71, HBA 6, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): O=c1cc(OCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: ZLNRHUZFSNSAQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.39, ALogP 2.26, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): NC(=O)/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: DIQUOMVFFCHZDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by enzymatic assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 231.61, ALogP 1.16, HBA 3, HBD 3, PSA 87.71, QED 0.29
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CCF
InChIKey: OHJMEGZARFVCFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 526.66, ALogP 5.95, HBA 5, HBD 2, PSA 58.53, QED 0.3
Compound (SMILES): CCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: CIFTVUDJNAGXBF-HKUYNNGSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.52, ALogP 2.66, HBA 7, HBD 2, PSA 113.25, QED 0.52
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nc1
InChIKey: LRJFNGFHZBLVPZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.5, ALogP 5.72, HBA 5, HBD 1, PSA 69.68, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)cn1
InChIKey: REKRJPDVODUIMJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.44, ALogP 5.16, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2
InChIKey: CIDSGDKXNGKZIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 552.72, ALogP 5.71, HBA 7, HBD 2, PSA 90.46, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIKey: LNOOFRRAHAPHGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 337.24, ALogP 4.27, HBA 2, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCNCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)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(N)=O)[C@@H](C)O
InChIKey: MVALOUUORVXHDI-WZACFIHESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 4295.8
Compound (SMILES): CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N1
InChIKey: VSIDOZVYCSEJST-XUVXKRRUSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: TAFI Activity Assay: The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI Activity Kit from American Diagnostica (Pr. No. 874). This entailed adding 28 μl of assay buffer (20 mM Hepes, 150 mM NaCl, pH 7.4) and 10 μl of TAFIa (American Diagnostica Pr. No. 874TAFIA; 2.5 μg/ml) to 2 μl of 2.5 mM DMSO solution of the substance and incubating in a 96 half-well microtiter plate at room temperature for 15 minutes. The enzyme reaction was started by adding 10 μl of TAFIa developer (prediluted 1:2 with assay buffer). The time course of the reaction was followed at 420 nm in a microtiter plate reader (SpectraMax plus 384; Molecular Devices) for 15 minutes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.59, ALogP 0.98, HBA 6, HBD 6, PSA 171.88, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(O[C@@H](C)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: GVXIAYYNBTZRRS-ZALBMCOMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.63, ALogP 4.78, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC2(CC2)C1=O
InChIKey: ZUGPOQBHNCDHMW-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 at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.43, ALogP 2.08, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1cc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: INCGEZFRJSPDKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.47, ALogP 4.48, HBA 6, HBD 1, PSA 63.17, QED 0.67
Compound (SMILES): NC(=O)C(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(=O)C(CNC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)NC(=O)Cc1ccc(CNC(=O)[C@H](C2CC2)n2cc(CC3CCCCC3)nn2)cc1
InChIKey: XRLUUGWDTWODMU-YLSRUOGQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1128.44
Compound (SMILES): CC(C)(C)OC(=O)NC1CCC(C(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)CC1
InChIKey: HSQIWIFWKHJOJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.62, ALogP 3.44, HBA 8, HBD 3, PSA 122.52, QED 0.34
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(Cl)c1
InChIKey: QLXNRPUQVFJWHT-WQLSENKSSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.72, ALogP 3.23, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC1CN(c2ccc(F)cn2)CCN1C(=O)CCCc1cccc2ncccc12
InChIKey: OZCWGOJJFQHFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.48, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
InChIKey: WYKHRXOEYIXMOC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 444.5, ALogP 3.35, HBA 7, HBD 1, PSA 96.47, QED 0.5
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WLSYGWZGTYQRLQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 334.32, ALogP 2.15, HBA 4, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cn1c(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)nc2ccccc21
InChIKey: DSUHCTIURNZXIX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 363.42, ALogP 2.45, HBA 4, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](Oc2ccc3ccccc3c2CN2CCC(C(=O)O)CC2)CC1
InChIKey: PMXQVGDWBMNGTF-HZCBDIJESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.6, ALogP 6.12, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COC(=O)C(CCc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: IXBBGBOYEKTLRF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.96, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): CN(C)C1CN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1
InChIKey: PBQDCTDKWDPUGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.54, ALogP 3.09, HBA 8, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): Nc1nc2nc(C(=O)NCCCCC(=O)O)cnc2c(=O)[nH]1
InChIKey: AIDVQGHOFAFYEC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 306.28, ALogP -0.72, HBA 7, HBD 4, PSA 163.95, QED 0.51
Compound (SMILES): CCCCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: KCQRMZVWKDOQFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 610.71, ALogP 5.7, HBA 7, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)Nc2ccc(-c3cccc(Cl)c3)nn2)c1
InChIKey: CQKVCGSBNYNGDK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 388.88, ALogP 3.66, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: QPANAVQRQRUDJJ-KBPBESRZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 3, PSA 115.41, QED 0.58
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed in baculovirus expression system using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCOCC2)CC1)NC12CC3CC(CC(C3)O1)C2
InChIKey: GXDIAEDXUVLLKT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.51, ALogP 2.01, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3cccc(N)c3)nc12
InChIKey: VSEFEOMJTYZKCT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 16590 nM (pChEMBL 4.78000020980835)
Descriptors: MW 298.31, ALogP 1.13, HBA 8, HBD 2, PSA 121.42, QED 0.55
Compound (SMILES): COc1cccc(CNC2CCN(c3ccccc3-c3cncc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: FTMOJXFKRUIWGC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 527.71, ALogP 4.73, HBA 6, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccc(OC)cc1
InChIKey: MCJOXAQICUCRGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 71.89 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.6, ALogP 2.73, HBA 9, HBD 1, PSA 127.95, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)n[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: IVIFGIBRQXOEEX-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 577.76, ALogP 5.89, HBA 9, HBD 4, PSA 133.92, QED 0.19
Compound (SMILES): COc1ccc(C(=O)/C=C/CCc2ccccc2)cc1
InChIKey: CGWFGBASHDQVFZ-UXBLZVDNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 266.34, ALogP 4.07, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1
InChIKey: SUPJVKWVZUUSFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.52, ALogP 4.08, HBA 6, HBD 1, PSA 78.85, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(O)c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IGKPTXCWCUVUSI-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.67, ALogP 6.1, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(OC(F)(F)F)c3)ccc(F)c2[nH]1
InChIKey: IPQTYRWVLVEUOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 372.25, ALogP 4.79, HBA 3, HBD 3, PSA 74.35, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
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)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=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)[C@@H](CCCNC(=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: JDOLHKFDFJZHGI-PKPGZHONSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 4244.97
Compound (SMILES): COC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
InChIKey: QQIPLRAEUZGAKW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 688.85, ALogP 7.36, HBA 9, HBD 2, PSA 122.47, QED 0.17
Compound (SMILES): CC(C)(Nc1ncc(C(=O)NO)cc1F)c1ccccc1
InChIKey: UBQIKAUELOOSBM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using luminescent substrate by HDAC-Glo assay
Measurement: IC50 = 0.639 nM (pChEMBL 9.1899995803833)
Descriptors: MW 289.31, ALogP 2.69, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1cc(/C=N/n2cnnc2)c2ccccc21
InChIKey: HXXRQLAGMACDMA-LSFURLLWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.78, ALogP 3.46, HBA 6, HBD 0, PSA 65.07, QED 0.53
Compound (SMILES): Fc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIKey: QAVQAAZMSXUAOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-ketanserin from human 5-HT2C receptor by competitive radioligand binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.34, ALogP 2.71, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCC4CCOCC4)cc2)CCC3)cc2sccc21
InChIKey: WPIVABDCKMZSFD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 732.32 nM (pChEMBL 6.130000114440918)
Descriptors: MW 515.68, ALogP 6.25, HBA 6, HBD 1, PSA 55.73, QED 0.32
Compound (SMILES): Cc1cnc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: BHYQQSWOTBOXFE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 647.78, ALogP 5.58, HBA 9, HBD 2, PSA 141.06, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CSC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: QXANBJCYGDZXAS-MCWAAHJHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1079.2
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccccc1Cl
InChIKey: JHJNOGGKPRDMAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.86, ALogP 2.96, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: NSUDJELOJFULTH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.61, ALogP 6.23, HBA 7, HBD 1, PSA 86.75, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: FXTLYFKMRNFXPW-MEVDHSCASA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.35, ALogP 2.65, HBA 3, HBD 5, PSA 144.16, QED 0.27
Compound (SMILES): CCSSc1nccs1
InChIKey: PELWOCZMGVLMII-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 177.32, ALogP 2.9, HBA 4, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O
InChIKey: VGCXTXVOZXMMDR-SDBHATRESA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.34, ALogP -0.72, HBA 11, HBD 3, PSA 158.5, QED 0.5
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: AMBHQWIFPINWOO-SKPFHBQLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.06, ALogP 5.95, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CO[C@@H]1[C@H](O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSJFVOAURBIGTC-IFGWQFMBSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.5, ALogP 4.13, HBA 6, HBD 2, PSA 77.65, QED 0.4
Compound (SMILES): CC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O
InChIKey: LHKLXZBYRIGULG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 279.45, ALogP 3.73, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(C#N)cc3)ccc12
InChIKey: AZHMYJFNFKLTCN-RMKNXTFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.63, HBA 4, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): COc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
InChIKey: KAPCMKRYVNOMQW-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 617.82, ALogP 7.21, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(OCc3ccc4ccccc4c3)c2c1
InChIKey: UVAXYHRRCLDBRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 319.32, ALogP 4.2, HBA 4, HBD 1, PSA 81.05, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCC1CCN(C)CC1
InChIKey: NXQJQUDKJOSHHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 631.71, ALogP 7.54, HBA 8, HBD 2, PSA 101.6, QED 0.17
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
InChIKey: VAAKJPHNXBEVBP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1034.14
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(c3ccccc3)C(=O)N4)ncnc21
InChIKey: XZJSCCOXDJUBQU-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.53, ALogP 4.54, HBA 7, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccccc4)cc23)cc1
InChIKey: MHYLPBVMTULYQE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.48, ALogP 3.95, HBA 7, HBD 3, PSA 143.43, QED 0.28
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCC3)C2)n1
InChIKey: BGIZUZZQQMVUBD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.48, ALogP 4.05, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): COc1cccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1.[Br-]
InChIKey: KWCFXZJWIYZUDE-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 442.49, ALogP 4.68, HBA 5, HBD 0, PSA 50.03, QED 0.42
Compound (SMILES): CC(C)Oc1cc(N2CCNCC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(Cl)cc12
InChIKey: MOVJBOWCKBGZHU-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 430.91, ALogP 3.92, HBA 4, HBD 3, PSA 83.38, QED 0.57
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)ccc1CNCCNC(C)=O
InChIKey: XFXKMGHCKWKZMA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 415.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.58, ALogP 3.56, HBA 6, HBD 2, PSA 89.13, QED 0.46
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: BWYHEQPPVBBSPR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.42, ALogP 5.5, HBA 5, HBD 2, PSA 73.63, QED 0.49
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: KBTLCWWOTIOQSU-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 increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.31, ALogP 1.67, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCOc1ccc2oc(CC)cc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: MNQCDAZSMTUQCZ-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 259.35, ALogP 3.46, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)cc(Cl)c3c2CCO3)n2cnnc12
InChIKey: RSCQSFMYYMSUSN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.84, ALogP 3.83, HBA 7, HBD 1, PSA 77.23, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cc[nH]n5)c4)c3n2)cn1
InChIKey: MEZZCEDCBNWCRR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3CCOCC3)c2)c1)Nc1ccccc1Cl
InChIKey: CXHIICHKQPOOEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.93, ALogP 4.14, HBA 6, HBD 3, PSA 97.28, QED 0.55
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1CC1
InChIKey: RPANHTQATSFCGZ-JTQLQIEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 436.94, ALogP 3.68, HBA 6, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): Cc1cc2nc(NC(C)C)c(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)nc2cn1
InChIKey: BXNHHOHEQYIREH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.49, ALogP 4.94, HBA 7, HBD 1, PSA 72.4, QED 0.53
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(N2CCCC2)nc1)c1cncc(OC2CCNCC2)c1
InChIKey: MREVZRUQXAQANR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.54, ALogP 2.44, HBA 8, HBD 4, PSA 137.16, QED 0.41
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1
InChIKey: YQMIISZXXWVLTM-BZYZDCJZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-FLAG-tagged CBP ( 1082 to 1197 residues) (unknown origin) using H4-tetraAc-biotin as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.44, ALogP 2.65, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1ccnc(NC(c2ccc3cccnc3c2O)c2c(Cl)cccc2Cl)c1
InChIKey: LNQAUBSYKUMDRN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.3, ALogP 6.15, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): CCC(CO)Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: FYXRHHAWWQNMMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.45, ALogP 2.43, HBA 6, HBD 2, PSA 83.28, QED 0.84
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccc(OCc3ccccc3)cc2c1=O
InChIKey: TUTKEHICBPHHMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 496.61, ALogP 5.4, HBA 5, HBD 1, PSA 71.78, QED 0.34
Compound (SMILES): Cc1ccc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
InChIKey: KVHUEXFOFWPACG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 5.44, HBA 7, HBD 1, PSA 95.7, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(N3CCN(C)CC3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: DXEYGTAOOLIULQ-ZCXCRYNXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 843, ALogP 4.76, HBA 10, HBD 4, PSA 181.12, QED 0.16
Compound (SMILES): CCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: AEYQFZKMMAJQAZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.65, ALogP 4.92, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: RFVDTCYGIUACQX-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) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 55.38 nM (pChEMBL 7.260000228881836)
Descriptors: MW 553.09, ALogP 0.62, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): Cc1nnc(-c2ccc3c(c2)c(-c2nc4c(-n5cc(CN(C)C)c(C)n5)ccnc4[nH]2)cn3C)o1
InChIKey: FVXDILXWZVVTOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 467.54, ALogP 4.03, HBA 9, HBD 1, PSA 106.48, QED 0.41
Compound (SMILES): CN(CCc1ccc(C(F)(F)F)cc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: HYABZZUCKGXFMT-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.5, ALogP 3.15, HBA 6, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc(F)cc(F)c1F
InChIKey: IKIZZUZFPUSYEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 589.98, ALogP 5.94, HBA 7, HBD 2, PSA 88.61, QED 0.14
Compound (SMILES): O=C(Nc1nc2ccncc2s1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PXLAOJRRWUJJHK-JKSUJKDBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KRRRLSSLRA as substrate incubated for 75 mins in presence of ATP and DTT by Kinase-Glo luminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.53, ALogP 3.63, HBA 7, HBD 2, PSA 113.94, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NO
InChIKey: FGYVDHVFMVTUIU-FCEKVYKBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 595.1, ALogP 2.71, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): Cc1cc(Nc2cccc(Br)c2)nc(-c2ccccc2)n1
InChIKey: PRMHXYGQIZPAEG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.22, ALogP 4.96, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CC[C@]1(c2ccccc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FIBSAWBZGJQYNR-AZGAKELHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 550.54, ALogP 6.66, HBA 2, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): O=C1CCC(N2Cc3c(NCCOCCOCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)cccc3C2=O)C(=O)N1
InChIKey: ZEKREJWRSZFNDS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 614.61, ALogP 1.69, HBA 10, HBD 3, PSA 173.35, QED 0.16
Compound (SMILES): C[C@]12O[C@H](C[C@@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: ANDHYTBFACIPGQ-FBOFCAQXSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.34