lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: AOJZTPQEXHAKQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 333.82, ALogP 4.14, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nccs1
InChIKey: MVNYBOJLGGJSSZ-XFFZJAGNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 51780 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.4, ALogP 2.52, HBA 7, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): Cc1oc2ccc(OCC(=O)NN)cc2c1C(=O)OC(C)C
InChIKey: YAPCREGSEWYEHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 306.32, ALogP 1.68, HBA 6, HBD 2, PSA 103.79, QED 0.38
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5nccc6ccsc56)CC4)n3-2)OCCO1
InChIKey: VSTDSMXRTPCUBW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 495.01, ALogP 3.7, HBA 9, HBD 0, PSA 68.54, QED 0.42
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: OHNXNBGKMDIMCO-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 46130 nM (pChEMBL 4.340000152587891)
Descriptors: MW 526.42, ALogP 7.8, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2NC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: YNYALZQWHDBHEC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.31, ALogP 3.39, HBA 6, HBD 5, PSA 127.84, QED 0.4
Compound (SMILES): O=C(CO)NC1CC1
InChIKey: CDMWWSWVOOAADG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.74, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: RNBJWKUULOSFOX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.3, ALogP 4.54, HBA 7, HBD 1, PSA 124.2, QED 0.24
Compound (SMILES): Cc1cn2nc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc2n1C1CCC2(CC1)OCCO2
InChIKey: XHLRSXGUBUVEDQ-ZWKOTPCHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.54, ALogP 2.75, HBA 10, HBD 2, PSA 101.97, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: LTZMRJVTUHQCFL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 521.53, ALogP 3.3, HBA 8, HBD 1, PSA 125.7, QED 0.22
Compound (SMILES): COC1(c2ccccc2)CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: YPDVAWUMUBOSFQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.97, ALogP 3.9, HBA 7, HBD 0, PSA 61.64, QED 0.58
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: NXGLSTCLXDPYBL-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CC(F)(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: DMVZKMPWKOFUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.32, ALogP 2.31, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: GBIDLJYKQQBKQX-GOZMEEBJSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 592.7, ALogP 1.57, HBA 8, HBD 4, PSA 150.99, QED 0.39
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Binding affinity to GST-tagged human CAR LBD assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 654.62
Compound (SMILES): CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3C(C)C)n1)C2=O
InChIKey: KXOBTITVHSJLAH-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.46, ALogP 2.81, HBA 7, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): CCCNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: LDVQJDQGUZDRLL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 467.4, ALogP 4.5, HBA 4, HBD 3, PSA 86.46, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: QTCZLRJWOGEQNW-OALUTQOASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate assessed as inhibition constant
Measurement: Ki ~ 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 565.7, ALogP 0.86, HBA 7, HBD 8, PSA 221.75, QED 0.05
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
InChIKey: YLPRWACMXSFOJD-MRXNPFEDSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): CC(c1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1)N(C)C
InChIKey: ICCOMUGUNPJEBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 55.76 nM (pChEMBL 7.25)
Descriptors: MW 367.45, ALogP 3.83, HBA 4, HBD 3, PSA 77.59, QED 0.62
Compound (SMILES): Brc1cccc2cc[nH]c12
InChIKey: RDSVSEFWZUWZHW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)SC[C@H](c1cc(F)c(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: NEUDNGDTVZRYIB-AJTFRIOCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 503.56, ALogP 6.11, HBA 4, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): O=S(=O)(Oc1ccc(S2(=O)=N[Se]c3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1)C(F)(F)F
InChIKey: YPJPPZPQTPKPKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 590.36
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(C3CC3)cc2o1
InChIKey: FZKNVOUHIRQWIZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.49, ALogP 5.1, HBA 4, HBD 1, PSA 76.38, QED 0.49
Compound (SMILES): CCn1nc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c2c1[C@@H]1CC[C@H]2C(=O)N1C1CCC1
InChIKey: CEHZHUXWEAJCQE-QAPCUYQASA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 484.57, ALogP 3.28, HBA 10, HBD 2, PSA 132.67, QED 0.44
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C(C)C)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: OTVWVWPJGPKKBB-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 387.46, ALogP 3.12, HBA 8, HBD 1, PSA 72.51, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4[nH]ccc34)n2)cc1
InChIKey: WXGCFZZMCWLJBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of wild type partial length human JAK3 (I781 to S1124 residues) expressed in mammalian expression system by KINOMEscan analysis
Measurement: IC50 = 9.99 nM (pChEMBL 8)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): C/C(=N\NC(N)=[Se])c1ccc(Br)cc1
InChIKey: QFXTZCBNSQTXIR-WUXMJOGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L using Z-FR-AMC as substrate measured after 30 mins
Measurement: IC50 = 106.14 nM (pChEMBL 6.96999979019165)
Descriptors: MW 319.06
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(COCC(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: IGZCOKLFDGAGAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 998.1, ALogP 4.55, HBA 14, HBD 2, PSA 198.05, QED 0.15
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc4c(c3)OCO4)cc2C(N)=O)c1
InChIKey: FRGGREKHNYKRRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.38, ALogP 3.84, HBA 6, HBD 3, PSA 98.5, QED 0.62
Compound (SMILES): O=C(Nc1cc2[nH]c(CN3CCC3C3CC3)cc2cn1)c1ccc2nncn2c1
InChIKey: WLGZEOGMYIWZFE-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to ENL YEATS domain (unknown origin) assessed as dissociation constant incubated for 15 mins biolayer interferometry
Measurement: Kd = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.45, ALogP 2.84, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: GRTCQMVYECCIJY-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 482.36, ALogP 7.72, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC4(COC4)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: QLSAEKNNARDUPK-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 681.68, ALogP 2.32, HBA 12, HBD 2, PSA 150.43, QED 0.3
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PBAXCEHIZFCZOJ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: PGCGEAZGGDNOHG-DQEYMECFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate assessed as inhibition constant
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 595.72, ALogP 3.32, HBA 6, HBD 6, PSA 175.64, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1
InChIKey: UZFCPSPNHGBVLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCCc2ccccc2-3)[C@@H](C)C1
InChIKey: KOBOGIMZBTZHOI-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 3832 nM (pChEMBL 5.420000076293945)
Descriptors: MW 546, ALogP 4.4, HBA 7, HBD 0, PSA 80.56, QED 0.35
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCSCC1
InChIKey: IXGJUJXBPJDFIG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.29, ALogP 1.64, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3cccc([C@H](C)N(C)C)c3)c2c1
InChIKey: KRVVTJMBYXHIDX-HNNXBMFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: WTJVOGKIHHZABS-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 526.81, ALogP 7.83, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): N#Cc1nccc(C(=O)NCc2nn(C(=O)Cc3ccccc3)c3ccccc23)n1
InChIKey: MAJYATZCQMVMTI-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.41, ALogP 2.51, HBA 7, HBD 1, PSA 113.56, QED 0.55
Compound (SMILES): CN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)ccc2C12CCC(O)CC2
InChIKey: WRMBBNKRZHEHOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 498.56, ALogP 4.1, HBA 7, HBD 3, PSA 94.79, QED 0.39
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: AMVRGPLDYCIUEK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.28, ALogP 4.17, HBA 6, HBD 1, PSA 93.95, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](n2nc(-c3noc(C4CC4)c3-c3ccccn3)c3c(N)ncnc32)C1
InChIKey: YWSFXWDQFJRNQX-HDJSIYSDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 444.5, ALogP 3.09, HBA 9, HBD 2, PSA 137.64, QED 0.46
Compound (SMILES): O=C(CN1C(=O)CSc2ccccc21)NC1(C(=O)O)CCCCC1
InChIKey: FCKIUCLVCBWWRY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.42, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2cc(-n3c(Cl)nc4cnc(Cl)cc4c3=O)ccc2Cl)cn1
InChIKey: TYBGKUZXYNFZGE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.74, ALogP 3.28, HBA 8, HBD 1, PSA 111.77, QED 0.35
Compound (SMILES): Cn1ncc2c(Nc3cn(Cc4ccccc4)cn3)nc(SCCN3CCOCC3)nc21
InChIKey: LSELDPVUXBGCNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of ATP incubated for 10 mins by ADP-glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.57, ALogP 2.78, HBA 10, HBD 1, PSA 85.92, QED 0.32
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-HHHXNRCGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(C)c2[nH]c1=O
InChIKey: FPMCPGNKMIUZGV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 2.01, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccccc2)cc1Cl
InChIKey: MSOFNHNEFWQIAM-WYMPLXKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.98, ALogP 3.95, HBA 7, HBD 2, PSA 144.76, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3F)cc2)c2c(N)noc2n1
InChIKey: OJSQAIDHNVJKEK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.38, ALogP 4.47, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2)cc1
InChIKey: BQPMDLPTWNBNKW-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 588.49, ALogP 9.29, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1)c1ccc(F)cc1
InChIKey: RPLJQDZJOINKCD-JOCHJYFZSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 (unknown origin)
Measurement: IC50 > 75.5 nM (pChEMBL 7.122000217437744)
Descriptors: MW 621.51, ALogP 5.43, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: YCMZDSUIIHFDEF-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 510.94, ALogP 2.95, HBA 7, HBD 3, PSA 178.57, QED 0.32
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ncc(C)s5)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: MGUIAINRUUANHK-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.52, ALogP 3.3, HBA 10, HBD 1, PSA 85.4, QED 0.51
Compound (SMILES): CCCCCn1nc(-c2cccs2)cc1C(=O)NC(C)(C)CO
InChIKey: AANAMPFXBMNIFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1039.2
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(-c3ccoc3)nn2)c(=O)[nH]1
InChIKey: NOUYLDRTUVJVRU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface CD73 in human MDA-MB-231 cells incubated for 90 mins in presence of AMP by Green Malachite Phosphate assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 375.39, ALogP 2.43, HBA 6, HBD 3, PSA 116.67, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O
InChIKey: BYDYDZDTCPTFDS-OALVSDBESA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1169.4
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HVAPPUHMKITFPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 602.68, ALogP 5.87, HBA 7, HBD 3, PSA 137.15, QED 0.15
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: BDHRUEDKFUTDIH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) deacetylation activity using Boc-Lys(Ac)-AMC as substrate incubated for 2 hrs by BioTek microplate reader analysis
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 451.92, ALogP 5.09, HBA 5, HBD 1, PSA 83.6, QED 0.4
Compound (SMILES): Fc1cccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)c1
InChIKey: XHGSCYSHSBGYQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.49, ALogP 7.26, HBA 3, HBD 2, PSA 36.95, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: QRWNFHMLQDPESI-YOTICTQWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1258.51
Compound (SMILES): N#Cc1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)c(=O)c2c1
InChIKey: ISZVIGYMLBVWNE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 489.32, ALogP 4.5, HBA 6, HBD 1, PSA 104.85, QED 0.43
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncc(C)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: OSXYPBNSZOZPHP-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 703.73, ALogP 4.37, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: HXQQMOUMQFHFEV-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 688.71, ALogP 4.67, HBA 9, HBD 2, PSA 129.86, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)ncc1CO
InChIKey: PUBGJMSZYPQCNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 564.65, ALogP 5.9, HBA 9, HBD 2, PSA 137.44, QED 0.19
Compound (SMILES): CCCOc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: VJNVQVLKOYEOLX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 435.5, ALogP 5.01, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CC(=O)SCC(=O)c1cccc(CCN)c1
InChIKey: SJYBZXUACDAEFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 catalytic domain (unknown origin) extracted from Danio rerio using Ac-RHKKAc-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 237.32, ALogP 1.65, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: RDTXPMPRABUDKY-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 285.34, ALogP 3.14, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CNC(=O)[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: UACKRCXQZPISQU-RITPCOANSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.04
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IGEVGGNBUIMOHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 620.71, ALogP 7.56, HBA 6, HBD 4, PSA 123.24, QED 0.13
Compound (SMILES): Clc1ccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: OZLVMCXPVIUXRY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 483.43, ALogP 6.16, HBA 5, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: JGNFNCDLYMUAKT-WMPKNSHKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.67, ALogP 3.51, HBA 10, HBD 1, PSA 103.84, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: KRGYOKDESCSWCU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.52, ALogP 4.78, HBA 7, HBD 2, PSA 124.5, QED 0.32
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: BEVITLBWLFCEBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 676.77, ALogP 5.98, HBA 10, HBD 2, PSA 145.4, QED 0.11
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(-c2ccccc2)cc1
InChIKey: HRXRHHQSLLMHJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP-2 (420 to 732 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using -(1,2-dioctanoylphosphatidyflinosito1-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 442.52, ALogP 5.42, HBA 5, HBD 1, PSA 82.48, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3)cc(C)n2)n1
InChIKey: MMRHXGUPXMWJES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.36, ALogP 2.87, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c(F)cc1C
InChIKey: NBJWDLIJEQLMNT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.5, ALogP 4.82, HBA 5, HBD 1, PSA 58.97, QED 0.52
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2cc3c(Nc4ccc(Br)cc4F)ncnc3cc2NC(=O)C1
InChIKey: OIXWQPPHQGRWAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 604.39, ALogP 1.94, HBA 9, HBD 5, PSA 177.09, QED 0.28
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2cc(F)c(F)cc2F)c1
InChIKey: NLFWHHRSMNSZLS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.27, ALogP 4.31, HBA 6, HBD 1, PSA 93.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: ZQCKJJDEWCZAFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 543.58, ALogP 1.58, HBA 8, HBD 3, PSA 155.04, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
InChIKey: MZGXYFGUALWPOA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 292.35, ALogP 1.31, HBA 6, HBD 1, PSA 72.86, QED 0.72
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): CC[C@@H]1CCCN1Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)c2[nH]1
InChIKey: CGROEJHYEJVTQQ-PXDATVDWSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.07, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN1CC[C@@H](Nc2cccc(-c3cnc4ccccn34)n2)C1
InChIKey: PHEHGUVLTVIRPC-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 293.37, ALogP 2.51, HBA 5, HBD 1, PSA 45.46, QED 0.81
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc(C(=O)Nc3ccccc3)n2)cc1
InChIKey: LCPFHDMCQHUREF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.35, ALogP 2.3, HBA 5, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): Fc1ccccc1-c1ccc2c(Nc3ccc4scnc4c3)ncnc2c1
InChIKey: FILGKLFCBFVKNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.43, ALogP 5.79, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: RPLRRRPBZPQVSO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.47, ALogP 5.55, HBA 5, HBD 3, PSA 106.07, QED 0.42
Compound (SMILES): CN(C)CCN(C)c1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: ZIVVCFOEBPSRGQ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.37, ALogP 3.46, HBA 5, HBD 1, PSA 68.36, QED 0.65
Compound (SMILES): CNC(=O)c1sc2ccc(NC(=O)c3n[nH]c4ccccc34)cc2c1OC
InChIKey: GXLDONJTUZBPLD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 50257.2 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.43, ALogP 3.4, HBA 5, HBD 3, PSA 96.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c(F)c1
InChIKey: SVSPKMKGOSJCAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 384.39, ALogP 4.26, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: JQQGCGCMEGGOOS-OAOGRQANSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 917.98, ALogP 6.31, HBA 10, HBD 4, PSA 195.79, QED 0.09
Compound (SMILES): CC(=O)SCC(=O)c1ccc(CN)cc1
InChIKey: DCJWONHPMFVQDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 catalytic domain (unknown origin) extracted from Danio rerio using Ac-RHKKAc-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 223.3, ALogP 1.61, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CCCc1cc(C(=O)Nc2cccnc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: XKCDFGJAYFJMGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 2547 nM (pChEMBL 5.590000152587891)
Descriptors: MW 379.42, ALogP 2.65, HBA 6, HBD 3, PSA 109.14, QED 0.43
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IIUKZOYEXWDWCJ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3cccc(OC)c3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: FJIUZCIAXVSAGE-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.91, ALogP 3.13, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): CCN1CCN(C(C)C(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(Cl)ccc43)c3ccccc3)cc2)CC1
InChIKey: JCSYVRSEHUZNTN-ZIADKAODSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by envision reader analysis
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 544.1, ALogP 5.26, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(F)cc6Cl)cc5)[nH]c4c3)cc2)CC1
InChIKey: MZZJWBXTBDQWFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.04, ALogP 6.69, HBA 4, HBD 2, PSA 64.26, QED 0.26