lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)c(F)cc2OC)[nH]1
InChIKey: OCEYRAXLYFYSEZ-QPPBQGQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.66, ALogP 5.57, HBA 5, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): COC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(O[C@H]2CCNC2)c1.Cl
InChIKey: XVYFKSCACRCHBM-YDALLXLXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.33, ALogP 2.53, HBA 6, HBD 4, PSA 121.55, QED 0.46
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1F)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MFSGHOMQQHIOFR-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 488.35, ALogP 5.59, HBA 4, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1
InChIKey: QFQZUVFYUMXZOI-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-FFRF-NH2 from human NPFFR2 expressed in CHO cell membrane by Topcount scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 242.11, ALogP 2.25, HBA 3, HBD 2, PSA 50.41, QED 0.79
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: SRROUSWLRXFGQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 442.5, ALogP 2.48, HBA 7, HBD 3, PSA 125.55, QED 0.55
Compound (SMILES): CC(=O)N1CCN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: BVZQREVEEVPEQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 640.05, ALogP 5.4, HBA 9, HBD 2, PSA 142.83, QED 0.13
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3cnn(C)c3)CC2)n1
InChIKey: DNGCQPDPKUZTSU-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 440.94, ALogP 1.77, HBA 8, HBD 0, PSA 84.97, QED 0.54
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: KQVDIJUDRHZKIC-BOFZCIEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1150.53
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3n2)c1
InChIKey: XJULNKTYRVNNNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): Nc1nc(NCc2ccccc2)c2nn[nH]c2n1
InChIKey: LTISNCJUIVYEKY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.26, ALogP 0.94, HBA 6, HBD 3, PSA 105.4, QED 0.63
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4Cl)oc23)CC1
InChIKey: GSRHVOVIIWBRTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 532.02, ALogP 6.27, HBA 7, HBD 3, PSA 102.59, QED 0.25
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(C#N)ccc12
InChIKey: DNLOFYUQPGAHOL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.44, ALogP 3.22, HBA 5, HBD 3, PSA 89.42, QED 0.67
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)N1CCCCC1
InChIKey: GZJGEXMJBMQREH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5N)ccc4cn3)ccn2)CC1
InChIKey: CEJBFXOACQLATB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.53, ALogP 2.62, HBA 8, HBD 2, PSA 105.2, QED 0.5
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c32)cc1
InChIKey: ZWTKUQRCGIZNAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.84, ALogP 3.2, HBA 4, HBD 2, PSA 87.25, QED 0.5
Compound (SMILES): NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1
InChIKey: RFKARSAQDWOGOR-GBEFMBCFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1403.53
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)ccc3F)c3ccccc32)nc1N
InChIKey: JQYFTKGAUZULQV-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.43, ALogP 3.05, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-AOYIWLRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccc(Oc2ccccc2)c1
InChIKey: NPIWJUNMCKXNKZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA at active state assessed as inhibition of substrate phosphorylation using fluorescently-labelled peptide as substrate by caliper assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.55, ALogP 4.4, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3cccnc3)c3ccccc3n(Cc3ccncc3)c2=O)cc1
InChIKey: ZIGUQGGMWRWVNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.51, ALogP 4.2, HBA 7, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: JKZZCHSVFXZBAI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.5, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIKey: PKHDVCAJNNWLPS-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins without preincubation by fluorimetric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 383.72, ALogP 4.45, HBA 3, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: MEUUMBPFQFBEEL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 482.72, ALogP 5.64, HBA 5, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XXOMDNKNONGBRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 572.65, ALogP 1.94, HBA 10, HBD 4, PSA 179.5, QED 0.18
Compound (SMILES): CC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2N1Cc1cccnc1C#N
InChIKey: GWNZYBKAOUOJHU-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.56, ALogP 2.61, HBA 8, HBD 1, PSA 118.35, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)C12CCC(Cl)(CC1)CC2)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: OJIFVSUGZUYNQT-YAHWUHNVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.01, ALogP 6.48, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CC(C)(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MMUBJJLTCRWAEL-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.39, ALogP 3.76, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1OCC
InChIKey: NRJNZJVMIHQJDV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.52, ALogP 4.42, HBA 6, HBD 1, PSA 85.03, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)c1ccc(NN)nc1
InChIKey: IQUZJJXEDANMJD-VJBWXMMDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 642.71, ALogP -0.15, HBA 10, HBD 9, PSA 253.97, QED 0.04
Compound (SMILES): Fc1c(Br)cc(Cl)cc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: MZAWKOMVQFIOTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 2186 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.63, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccncc2)cc1
InChIKey: RGFQSGRDRIGZSN-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCc3nn(CC4CCC4)c(=O)o3)c2c1
InChIKey: FUMDPKVVUNFCGG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.38, ALogP 2.91, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: CVXXHWNFSVMRAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 430.39, ALogP 4.69, HBA 6, HBD 4, PSA 100.2, QED 0.48
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccs1
InChIKey: OYRXSQLZOAXIQZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.63, ALogP 6.72, HBA 5, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-YDEISMOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: IDZXROKRAQBADP-INIZCTEOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.45, ALogP 1.01, HBA 9, HBD 4, PSA 128.01, QED 0.55
Compound (SMILES): CCO/C=N/c1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HINIYEZKFYKDJO-ZMOGYAJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1444.2 nM (pChEMBL 5.840000152587891)
Descriptors: MW 428.9, ALogP 4.01, HBA 6, HBD 1, PSA 110.47, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(/C=C/C(=O)NO)cc3)c2cc1OCCOC
InChIKey: RGZPGGRAWSKJOG-VMPITWQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus expression system using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.48, ALogP 2.94, HBA 9, HBD 3, PSA 124.06, QED 0.16
Compound (SMILES): N#CC1=C(NCCC(=O)NCc2ccc(C(=O)O)cc2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: BFOFAMCWDGSQFM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-Bim peptide binding to Bcl-xl (unknown origin) measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 612.51, ALogP 6.18, HBA 6, HBD 3, PSA 119.29, QED 0.21
Compound (SMILES): Cc1cc(Nc2cc(NC3CCNCC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: JVKICFJXJPDNOJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.52, ALogP 2.21, HBA 8, HBD 4, PSA 112.97, QED 0.6
Compound (SMILES): Clc1cnc2nc(N3CCN4CCCC4C3)c3nncn3c2c1
InChIKey: AXFIGHQVVHSIJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.8, ALogP 1.61, HBA 7, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YWBFFUDEKLCDME-NVBBMTLKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in HUVEC cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1470.73
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cn2)n1
InChIKey: DTPBZAKHLNJIOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 334.39, ALogP 2.2, HBA 5, HBD 2, PSA 80.04, QED 0.9
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc2[nH]1
InChIKey: HNOVWEWVRXDXCS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.35
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3n2)c1
InChIKey: DVYIRNKABAOVAB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)cc1
InChIKey: FJAJBWQRFQJRRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.42, ALogP 3.68, HBA 7, HBD 4, PSA 109.43, QED 0.52
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6c(N7CCCCC7)cncc6[nH]5)c4c3)c2)C1
InChIKey: WNQXCXVGFXSXJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.58, ALogP 5.39, HBA 6, HBD 2, PSA 89.62, QED 0.33
Compound (SMILES): Brc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: UFQXXDQICIOZAL-NDENLUEZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.27, ALogP 4.14, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCN(C)c3cc(Cl)ccc32)CC1
InChIKey: KYXSSDCFALOZSR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.91, ALogP 3.85, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: WUPGEKBATJPINO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.5, ALogP 5.37, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): CN1CCc2c(sc(NC(=S)Nc3ccccc3)c2C(=O)OC(C)(C)C)C1
InChIKey: ZOVHNNACAPROLA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.57, ALogP 4.5, HBA 5, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CC(C)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1ccccc1
InChIKey: HYERVAPNBCDTON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 423.53, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.53
Compound (SMILES): CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: RQIIIUOZLYSBOY-RBUKOAKNSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.97, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)C(N)=O
InChIKey: VBGYJJWVQQNQDI-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 572.63, ALogP 1.44, HBA 11, HBD 4, PSA 176.51, QED 0.24
Compound (SMILES): CCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: WBTKSZBUMSSJPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 2.52, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CN1CCC(Nc2ccc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: KXHKYABQNOFEKV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.51, ALogP 3.26, HBA 7, HBD 3, PSA 103.76, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: XAXWAUYMIPGHTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 559.87, ALogP 7.09, HBA 5, HBD 2, PSA 92.47, QED 0.2
Compound (SMILES): N#Cc1c(N)ncnc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: WIEUUYBTVBTYNN-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.94, ALogP 4.01, HBA 8, HBD 1, PSA 113.72, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)OC1CCN(Cc2ccccc2)CC1
InChIKey: HGOQLBZCERINRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: AHBALGCZBPQHJG-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 569.64, ALogP 4.38, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: GFHJYPQZBBHOCC-UXHICEINSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Mus musculus
UniProt: Q8BH82
Assay: Inhibition of full length mouse 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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.55, ALogP 2.57, HBA 6, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(F)cc1)c1ccc2ccccc2c1
InChIKey: SATYUJPMEVIREP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2CCc2ccccc21
InChIKey: VFEFRFUXSHOSQX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.56, ALogP 4.86, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YEJWIEPCSOSHIJ-WDGWKBJASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]-1-alpha,25-(OH)2D3 from bovine thymus VDR incubated for 18 hrs by competitive binding assay
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.69, ALogP 6.92, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): Cc1cccc(C[C@@H](C)NC(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(NC(=O)CCl)c2C)C(=O)N3)c1
InChIKey: VHAGHRFIEBMQQZ-NXUSMQHESA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 505.02, ALogP 4.97, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): C[N+]1(Cc2ccc(/N=N/c3ccc(C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
InChIKey: ZNCDQHOEUHQADB-JZYARHMISA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha4beta2 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.62, ALogP 6.36, HBA 2, HBD 0, PSA 24.72, QED 0.39
Compound (SMILES): CCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIKey: PZTJLNNIRUUCFF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.07, ALogP 5.19, HBA 8, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: IRWRYXRUGOOALO-MZJWZYIUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.11, ALogP 5.45, HBA 11, HBD 2, PSA 127.05, QED 0.19
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: IOJFFPCIJQNFCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.22, ALogP 2.55, HBA 6, HBD 2, PSA 82.29, QED 0.89
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCC2
InChIKey: ARMPWPKEINLBGY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.43, ALogP 6.24, HBA 6, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)coc2c1
InChIKey: HXGMNMOZSBRAIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ULSOOODMFMCIIK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.48, ALogP 5.31, HBA 5, HBD 3, PSA 101.62, QED 0.29
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c1C
InChIKey: MHRSBLMFDBDIOU-PDGQHHTCSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 405.5, ALogP 3.07, HBA 4, HBD 3, PSA 101.02, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)N2CCN(c3ccccn3)CC2)c1OC
InChIKey: GIODLOMLRUKQIP-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.96, HBA 6, HBD 1, PSA 79.29, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H](CO)Cc4cccc(C(F)(F)F)c4)n3)cc12
InChIKey: OSFPPXGUNQBSGQ-KRWDZBQOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.43, ALogP 4.36, HBA 5, HBD 3, PSA 86.72, QED 0.43
Compound (SMILES): CCN1CCN(c2nc(Oc3ccc4ccc(=O)[nH]c4c3)c3sccc3n2)CC1
InChIKey: JURSEJSFFCDYSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 3.47, HBA 7, HBD 1, PSA 74.35, QED 0.56
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)c(N)c12
InChIKey: VFFYRZRZYFKLJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.75, ALogP 3.56, HBA 7, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3c(C)nnc3[C@H]2CC)cc1
InChIKey: HNLPHJIQJRDKKX-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 611.75, ALogP 4.81, HBA 11, HBD 2, PSA 122.56, QED 0.26
Compound (SMILES): Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: SITNTKTWRALOFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C5CC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: IUOJJRVJEJQVFA-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.59, ALogP 6.54, HBA 3, HBD 2, PSA 86.29, QED 0.32
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UUCKKZYJRSSGRF-FUTXEUEZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1395.64
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)NCc3ccccc3)c21
InChIKey: ISQBWFAPCGWHMB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.62, ALogP 5.93, HBA 3, HBD 3, PSA 53.16, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UCOANIAEMBZDQE-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1108.7
Compound (SMILES): CNCCN1CCc2nc(Nc3ncc4c(C)c(C(C)=O)c5nc(C(C)C)cn5c4n3)ccc2C1
InChIKey: ZDIWOUQHEGENJG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.6, ALogP 3.63, HBA 9, HBD 2, PSA 100.34, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5nccnc5c4)cc3n2)cn1
InChIKey: KINORFJHCPXUOP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.4, ALogP 3.23, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): CN(C)c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PJIOFZYORUSHOR-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 552.7, ALogP 5.82, HBA 6, HBD 3, PSA 103.01, QED 0.18
Compound (SMILES): C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: FPWSKINOJYCEJK-BHIFYINESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: NPJBKJAEGQKHAB-GTCSNXPRSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 4285.01
Compound (SMILES): C#CCNC1CCc2c(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: UYOCKTVRSMHBRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.18, ALogP 6.53, HBA 5, HBD 1, PSA 32.67, QED 0.17
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1cccc(F)c1
InChIKey: BPMADPQKXXYMGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.6, ALogP 4.97, HBA 7, HBD 4, PSA 132.89, QED 0.18
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1
InChIKey: NYHSOWXTUFLOAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.6, ALogP 5.46, HBA 8, HBD 2, PSA 101.28, QED 0.18
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RNDOXYPXMIYXSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.43, ALogP 4.99, HBA 6, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): CCOC(=O)CC[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(=O)OCC
InChIKey: UCVNXHPZKJNLTN-ZDUSSCGKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 1.96, HBA 12, HBD 1, PSA 138.67, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: KHQYSWUSDRSLMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.46, ALogP 4.28, HBA 4, HBD 2, PSA 56.84, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NC1CC1
InChIKey: RKMMKIXQLZPDRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 334.31, ALogP 3.69, HBA 5, HBD 3, PSA 78.52, QED 0.68