lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2Cl)C1
InChIKey: TWNKKSWDODFPFW-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 498.97, ALogP 3.59, HBA 6, HBD 2, PSA 113.5, QED 0.57
Compound (SMILES): CN(C)CCOc1ccc2c(ccc3c4c(nnc32)-c2ccccc2C4=O)c1
InChIKey: PULAYWDUPFTAFG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 3.93, HBA 5, HBD 0, PSA 55.32, QED 0.45
Compound (SMILES): Cc1cc(-c2nc3cc4c(C)nn(C)c4cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O
InChIKey: ZNNINGPJENPGNV-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins in dark by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.51, ALogP 4.51, HBA 6, HBD 0, PSA 57.64, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)cc(OC)c2Cl)cn1
InChIKey: QCCLMRFWXCMZDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.33, ALogP 5.25, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N(C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc2)C1)c1cccc2ccccc12
InChIKey: LSXPGLOVELZLJZ-PJLSDSMISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 523.63, ALogP 1.23, HBA 8, HBD 6, PSA 136.73, QED 0.22
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: ZSAABBVZFWEOFF-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.54, ALogP 3.57, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: HMWYMSWJWLPMCS-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): CN1CCC(Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)CC1
InChIKey: LKJHXIBCNZAWKC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.58, ALogP 4.87, HBA 6, HBD 1, PSA 53.77, QED 0.51
Compound (SMILES): CCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: VUONWOPWXLYFSM-AOMKIAJQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.53, ALogP 5.49, HBA 6, HBD 1, PSA 74.6, QED 0.46
Compound (SMILES): c1ccc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2ccccc2)cc1
InChIKey: PCNVYDZQYJVYOG-XDSPJLLDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 544.79, ALogP 6.96, HBA 4, HBD 1, PSA 31.4, QED 0.2
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C)c1O
InChIKey: BJFCUPZGDUWSBC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 377.47, ALogP 3.07, HBA 5, HBD 3, PSA 119.29, QED 0.55
Compound (SMILES): CCc1ccc2cc(C(=O)O)[nH]c2c1
InChIKey: LZMHTROSSYBVAE-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.21, ALogP 2.43, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): C[C@@H]([C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)N(C1CCC1)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: BRFHFMVTVFMDMY-YARWPXCMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lysine-N-methyltransferase activity using nucleosomes after 3 hrs in presence of SAM by AlphLisa assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 588.76, ALogP 3.86, HBA 10, HBD 4, PSA 151.23, QED 0.24
Compound (SMILES): O.O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FLINBQMOKZJBEC-UHFFFAOYSA-H
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of 5-carboxyfluorescein-GpYLVLDKW-OH binding to STAT5B SH2 domain (unknown origin) pre-incubated for 1 hr before fluorescent-labelled peptide addition by fluorescence polarization assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1031
Compound (SMILES): Cl.FC(F)(F)c1ccc(/C=C/CNCc2cccc3cc[nH]c23)cc1
InChIKey: ARQUNRZEALPPEO-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.35, ALogP 4.99, HBA 1, HBD 2, PSA 27.82, QED 0.63
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c(n(CCN(CC)CC)c4ccccc34)C(=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: FDZPVQQUSWURDH-WHQVRJBJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.63, ALogP 3.86, HBA 6, HBD 0, PSA 54.78, QED 0.6
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIKey: IZUMRIVGTVNLDD-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.59, ALogP 5.2, HBA 6, HBD 2, PSA 64.52, QED 0.4
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCN(CCc3c(C)nc4n(c3=O)CCCC4O)CC2)c(C)c1.Cl
InChIKey: BVHJKISMBSDSFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.7, ALogP 4.51, HBA 7, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): O=C(CCc1ccc(F)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: IQOWJJZIXDSATC-VJXVFPJBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 438.4, ALogP 0.27, HBA 9, HBD 7, PSA 167.91, QED 0.31
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cn3)oc2c1
InChIKey: IUXDAQZCLLCHAM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.5, ALogP 5.67, HBA 6, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: HXNBGBOZDFURTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.84, ALogP 5.81, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21
InChIKey: FUOKBESTQMGROA-DDWIOCJRSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 257.48
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCC(F)(F)CC3)cc12
InChIKey: UARANHFODNNFBS-TURZUDJPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.53, ALogP 5.66, HBA 6, HBD 1, PSA 61.86, QED 0.31
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cc(F)c(F)c2c(C)c[nH]c12
InChIKey: DYUJOHBWWVHAEJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 301.34, ALogP 4.27, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): O=c1oc2cc(S(=O)(=O)Nc3ncns3)ccc2n1Cc1ccccc1
InChIKey: HMJMQGPOPAKICS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.43, ALogP 2.3, HBA 8, HBD 1, PSA 107.09, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@H](C)CC[C@H]3O
InChIKey: FRNIMDDQCZHAFA-SCFTVSGOSA-N
Target: Ubiquitin-conjugating enzyme E2 D3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61077
Assay: Binding affinity to human recombinant UbcH5c by SPR analysis
Measurement: Kd = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 248.32, ALogP 2.21, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCc1noc2ccc(Cl)cc12
InChIKey: HLFXKOJSGSAILQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.63, ALogP 2.5, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)no2)c1
InChIKey: SCUPKXISFBICSC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.43, ALogP 3.67, HBA 6, HBD 2, PSA 92.94, QED 0.5
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCCCC4)n3)c2c1
InChIKey: UMPRPWIMIXAZFO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.35, ALogP 3.01, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): CN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: RIYRIVGIVYVNIB-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 350.46, ALogP 5.32, HBA 1, HBD 1, PSA 19.03, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCCN(Cc3ccccc3)C1)C2
InChIKey: JTWMJAQZMMQEBY-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1F
InChIKey: ILWIKRICONEPQO-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 422.84, ALogP 1.13, HBA 5, HBD 4, PSA 107.89, QED 0.56
Compound (SMILES): CC(=O)/C(=C\c1ccc(O)cc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CNSMLMVCFYCHHY-LHLOQNFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 485.63, ALogP 5.58, HBA 5, HBD 3, PSA 91.32, QED 0.14
Compound (SMILES): COc1ccc(-c2cnn3cc(-c4ccsc4)cnc23)cc1
InChIKey: LNYOFLOPBUAZGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.38, ALogP 4.13, HBA 5, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)c(F)c1.Cl
InChIKey: BRZNAIYSIXUGAB-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.4, ALogP 4.46, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): Oc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUTWNAKPHRTMAJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): Cc1cc(O)ccc1-c1c(C)c2ccc(O)cc2oc1=O
InChIKey: WDVKEIUBEHNEBS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 282.3, ALogP 3.49, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=C(NC1CCc2c([nH]c3ccccc23)C1)c1ccccc1F
InChIKey: MVSQDFWAOOVAOD-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.36, ALogP 3.59, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: UHKPMPDIMPSXPN-MRXNPFEDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.46, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2ccc(C)nc21)c1ccc(OC(F)(F)F)cc1
InChIKey: VBVUNZDEYNJCEG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.38, ALogP 3.14, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): O=C(NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl)c1ccccc1
InChIKey: KQDNREGKNSEUSU-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336, ALogP 4.16, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccccn1
InChIKey: WQLGYJYAFNOUSR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 239.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.55, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)cc1
InChIKey: NIQVLUYKQSAUSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.65, ALogP 7.12, HBA 6, HBD 4, PSA 111.8, QED 0.11
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3)c(Cl)c2)c1
InChIKey: CWSKEYSQPJILLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 434.97, ALogP 6.19, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2ccccc21
InChIKey: NOYWKXQSVGXLQZ-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 438.43, ALogP 2.63, HBA 5, HBD 0, PSA 67.67, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)ccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIKey: CGTMRLPBFWCGIP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.58
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(C(N)=O)cc3n2)C[C@H](C)O1
InChIKey: NLZTVQCFXSQRFU-PHIMTYICSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.47, ALogP 1.24, HBA 8, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCNC(=O)c3ccccc3Nc3ccc([N+](=O)[O-])c4nonc34)C2=O)cc1
InChIKey: WUXYFODPRDZWMP-ULJHMMPZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.63, ALogP 5.68, HBA 10, HBD 2, PSA 160.57, QED 0.1
Compound (SMILES): CCc1cnccc1-c1c[nH]c(C#N)c1
InChIKey: BIHQHZDHPUOSDZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 197.24, ALogP 2.51, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: XKVNEESWADURQW-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 209.26, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: JFVAWMPYOWGSIV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): CCOc1cc(/C=C2\Oc3cc(Cl)ccc3C2=O)ccc1O
InChIKey: OBAKMFMBKXLTLJ-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 40540 nM (pChEMBL 4.389999866485596)
Descriptors: MW 316.74, ALogP 4.06, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIKey: FXLYZMGUWRWEML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.56, ALogP 5.25, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1
InChIKey: GHTHAUJPTBYQOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.42, ALogP 3.43, HBA 5, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC(C)C)nc4C)n3)nc2)CC1
InChIKey: PTKMSTJCOJHQGV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.59, ALogP 3.54, HBA 9, HBD 2, PSA 99.17, QED 0.59
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: ONKDTTLIURIIHI-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.3, ALogP 2.36, HBA 3, HBD 1, PSA 69.96, QED 0.92
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)O
InChIKey: KYTQWCYBYFPSPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): COc1ccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc2c1
InChIKey: OZBDIMCBOHSMGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1
InChIKey: GLZBZHZDNKSJEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 174.73 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.53, ALogP 4.23, HBA 8, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCCSSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGQVWQXOXKHXLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 511.15, ALogP 4.98, HBA 7, HBD 2, PSA 67.95, QED 0.29
Compound (SMILES): CCCCCCCCCC[C@@H]1NC(=N)N[C@]2(CCCO2)[C@@H]1C(=O)O
InChIKey: XQIBJGYYXKVIHB-MPGHIAIKSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced sustained current by whole cell patch clamp method relative to control
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 339.48, ALogP 3.22, HBA 3, HBD 4, PSA 94.44, QED 0.46
Compound (SMILES): O=S1(=O)CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: JYSRNWDCGVBURG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.94, ALogP 2.58, HBA 7, HBD 2, PSA 105.23, QED 0.72
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCC/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC1=O
InChIKey: ZXIFDXMZMTULOX-WDJUPVIMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.69, ALogP 2.68, HBA 7, HBD 4, PSA 137.07, QED 0.42
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: HVOSXQKZQKPNSJ-ZBLYBZFDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.58, ALogP 4.52, HBA 5, HBD 2, PSA 91.23, QED 0.25
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(-c4ccc(Cl)c(F)c4)ccc32)cc1F
InChIKey: MRVMEMDEYSZWDK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.77, ALogP 5.62, HBA 5, HBD 1, PSA 81.06, QED 0.37
Compound (SMILES): C[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: RAPWOVFIXOTCEX-PELKAZGASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2cccc(N3CCN(C4COC4)CC3)n2)c1=O
InChIKey: GEJCRQGKCVYTHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 650.78, ALogP 3.19, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)O
InChIKey: BWTDMGDNYYGBNJ-VPHXOMNUSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.33, ALogP 0.49, HBA 8, HBD 4, PSA 176.46, QED 0.27
Compound (SMILES): COc1ccc(-c2cn3ccnc(NC(=O)c4ccccc4)c3n2)cc1
InChIKey: OBSIWLGGJIZOCD-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-JBKQDOAHSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)cc2)no1
InChIKey: YYZPFLWQVXTEPX-FERBBOLQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.54, ALogP 5.66, HBA 7, HBD 3, PSA 116.95, QED 0.17
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: CKASEUAUABATDC-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 546.59, ALogP 2.18, HBA 10, HBD 1, PSA 143.26, QED 0.38
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCCC(F)F
InChIKey: WULGLBKQAHRLTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 400.51, ALogP 5.78, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1
InChIKey: BKUSJXDWGAHZNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.59, ALogP 5.62, HBA 6, HBD 4, PSA 111.8, QED 0.19
Compound (SMILES): COc1ccc(C(=O)NC2C=NCS2)c(OC)c1
InChIKey: QOLQSBBPFXPPEY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 266.32, ALogP 1.53, HBA 5, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): O=C1C=C(Oc2ccc(Cl)cc2)c2ccccc2C1=O
InChIKey: STEALYWFJKSLPQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.7, ALogP 3.53, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)c([N+](=O)[O-])c2oc1=O
InChIKey: VCAAZFYHZJSTTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.05, ALogP 1.87, HBA 6, HBD 2, PSA 130.88, QED 0.49
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: UFWQAQJFRMQRFR-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 436.89, ALogP 1.97, HBA 7, HBD 3, PSA 97.61, QED 0.64
Compound (SMILES): OB(O)c1ccc2nonc2c1
InChIKey: CHYMBQMSEFLESI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 163.93
Compound (SMILES): Nc1n[nH]c2cc(NC(=O)[C@@H]3c4ccccc4CCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12
InChIKey: VYQUUFARNRZOBZ-WHTWLKBESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.99, ALogP 3.55, HBA 8, HBD 3, PSA 147.71, QED 0.29
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3[nH]c(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: QDHXCNOGTOBRLU-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.45, ALogP 2.42, HBA 4, HBD 1, PSA 78.53, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: KVBUDZZYHROTLU-VMPITWQZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 300.31, ALogP 3.1, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): O=C(Nc1ccc2nc(S(=O)(=O)Cc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: MLFDWAQDQMIACO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 556.07, ALogP 4.65, HBA 7, HBD 1, PSA 105.67, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
InChIKey: TUSBRFNYOIATEB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.23, ALogP 1.17, HBA 3, HBD 2, PSA 85.75, QED 0.73
Compound (SMILES): CC(C)(CN=C(c1ccccc1O)c1ccccc1O)c1c[nH]cn1
InChIKey: MEGBPAXZWGJCBN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.64, HBA 4, HBD 3, PSA 81.5, QED 0.62
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cn1ccnn1
InChIKey: WBXCKJYYTCGGBT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.88, ALogP 4.93, HBA 7, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIKey: JLRDNRZTNLTOFD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.34, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(F)cc3)ccc12
InChIKey: ZRFZWVIKCJMDRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.3, ALogP 3.69, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): Cc1cc(OCCCn2ccc3c(OCc4cccc(C(=O)O)c4)cccc32)cc(C)c1Cl
InChIKey: AQOVMEUBPMLELA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](NC(=O)C3CCCN(C)C3)CC2)c2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: GRTAXCNDKMKEAY-XKGKZCFJSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.14, ALogP 5.95, HBA 6, HBD 3, PSA 82.18, QED 0.35
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O
InChIKey: XJCKQZPBVIKDJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.51, ALogP 3.92, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HOTGVXAUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3CCNC3=O)c2C(N)=O)C(C)(C)O1
InChIKey: HQQVWXRSXAVQHF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 365.46, ALogP 1.51, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cnc2ccc(F)cc2c1-c1ccc(Cl)cc1
InChIKey: VHZZSSRNWZUXJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 415.85, ALogP 5.67, HBA 3, HBD 0, PSA 47.03, QED 0.41
Compound (SMILES): N#CC1CCN(c2cccc3ncnn23)CC1
InChIKey: LVBPHSQMFKIYMO-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 227.27, ALogP 1.47, HBA 5, HBD 0, PSA 57.22, QED 0.74
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(OC(F)(F)F)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: RZAJXRCVISAWDB-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.93, ALogP 6.03, HBA 6, HBD 2, PSA 96.95, QED 0.46