lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1
InChIKey: YBQUMQMGSRCRJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 > 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 495.97, ALogP 3.38, HBA 7, HBD 4, PSA 121.41, QED 0.31
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccccc2Oc2ccc(C#N)cc2)cc1
InChIKey: PYJPWAYTJWWZLH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 401.51, ALogP 5.29, HBA 5, HBD 1, PSA 57.52, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3C[C@@H](C)N[C@@H](C)C3)CC4)nc2N1C1CCCC1
InChIKey: LBAXGISUFHVKPW-JXALWOEJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.75, ALogP 3.3, HBA 9, HBD 2, PSA 106.17, QED 0.51
Compound (SMILES): CC(C)(O)Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4C[C@H]5CC[C@@H](C4)N5)n3)ccc2c1=O
InChIKey: FSNUAOCGRWZKRH-PIIMJCKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 488.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 502.54, ALogP 4.02, HBA 8, HBD 4, PSA 104.1, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)NS(C)(=O)=O)CCC3)c(F)c2)c1
InChIKey: URHRIFUMIBUHCE-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.46, ALogP 3.14, HBA 5, HBD 2, PSA 101.57, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cn1
InChIKey: JHHYDBMDOANLJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.45, ALogP 4.25, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)/C=C/c3nccc5c3CNCC5)CCN42)c1C(F)(F)F
InChIKey: PVQAIVIYDRSCSX-IMFHVMILSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 750.23, ALogP 4.89, HBA 11, HBD 2, PSA 134.86, QED 0.26
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(COC2)C1
InChIKey: MNPWWISJEGVYMJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.43, ALogP 3.59, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc3nc(CNC(=O)c4cccc5[nH]ncc45)cn3c2)c1
InChIKey: DQRLPCASZHBJDI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 397.44, ALogP 3.82, HBA 5, HBD 2, PSA 84.31, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(-c3cccc([N+](=O)[O-])c3)c(C(F)(F)F)[nH]n12
InChIKey: PJNJSVMBMDESLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 JH2 (503 to 827 residues)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.32, ALogP 4.28, HBA 5, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: IROJCVDCSHXEAK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.59, ALogP 4.26, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): NCCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: FHVDMTKZNIYGAR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.39, ALogP 0.77, HBA 7, HBD 2, PSA 106.79, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C(F)(F)F)n3Cc3ccc(Cl)cc3)cc12
InChIKey: OARDWOBZBKIVNO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 391.78, ALogP 4.85, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(N)=O)CC2)n1
InChIKey: HVUSTBSGHJLRDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 578.67, ALogP 2.22, HBA 11, HBD 1, PSA 114.87, QED 0.42
Compound (SMILES): CN(C)CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: VBUNGYKQBZYZRR-LCYFTJDESA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 1.18, HBA 4, HBD 2, PSA 64.26, QED 0.66
Compound (SMILES): COc1ccc2cn(CCC(=O)c3ccc4c(c3)OCCO4)nc2c1
InChIKey: FZCLTQPUKBTLKA-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.36, ALogP 3.09, HBA 6, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): CCOc1ccc(Cc2nc3cc(O)ccc3n2CCC(C)C)cc1
InChIKey: HKQZAYMNLFAQOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 338.45, ALogP 4.78, HBA 4, HBD 1, PSA 47.28, QED 0.67
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1nccs1
InChIKey: KQARFFVBFBAPIU-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 301.35, ALogP 3.66, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(I)nc21
InChIKey: JKWBJAPOWMKHMQ-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 517.78, ALogP 2.53, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2cnn(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: LBWLRTSCQVOYBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y (unknown origin)
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 410.42, ALogP 3.78, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): Cc1nc2nc(C)c(CCNC(=O)c3cnc(-c4ccc(CN5CCOCC5)cc4)cn3)c(C)n2n1
InChIKey: OBAKHRPSDRUWQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 486.58, ALogP 2.31, HBA 9, HBD 1, PSA 110.43, QED 0.42
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)C(=O)O
InChIKey: GVWBQEGKFMPZJZ-IEQKDCSDSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 601.63, ALogP 5.36, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2Br)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: VXZREVVTALPCLJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 4064.43 nM (pChEMBL 5.389999866485596)
Descriptors: MW 525.43, ALogP 2.9, HBA 8, HBD 5, PSA 137.5, QED 0.16
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4[C@H]3CC[C@H](O)CC3)c[nH]c12
InChIKey: ZSIRAWAQTMHYAU-TZPNTHKFSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cc(Cl)cc(Cl)c1
InChIKey: YRJDZTVMROWBPE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.19, ALogP 5.94, HBA 4, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CN1CCN(CCc2ccc3nc4n(c(=O)c3c2)C2C=CC(F)=CC2C4=O)CC1
InChIKey: XBRGLEAUIBFXER-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.45, ALogP 1.96, HBA 6, HBD 0, PSA 58.44, QED 0.8
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1.Cl.Cl
InChIKey: IFMNJBDGKZTQSU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 305.37, ALogP 2.83, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCCC(c2ccccc2)C1
InChIKey: ZSVNRUMSDRBCMI-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3664.38 nM (pChEMBL 5.440000057220459)
Descriptors: MW 596.16, ALogP 4.63, HBA 7, HBD 5, PSA 131.51, QED 0.15
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1cccc2ccccc12
InChIKey: WUVPYPNAYVLIAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: JJDFDZDTXGPNIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 438.46, ALogP 1.57, HBA 5, HBD 1, PSA 95.48, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1
InChIKey: IVHRQPGVODRTSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SXEQYCSDUJXUEG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 517.56, ALogP 3.84, HBA 9, HBD 1, PSA 112.77, QED 0.37
Compound (SMILES): CCC[C@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCCN)cc2OC(C)C)c(Cl)c1Cl.Cl
InChIKey: JKCOZXRKUPBXOI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as ATP hydrolysis measured for 30 mins by absorbance based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.31, ALogP 3.36, HBA 4, HBD 4, PSA 109.24, QED 0.56
Compound (SMILES): O=C(NCCCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: CGHBNLCYTYSIJV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 559.4, ALogP 4.27, HBA 9, HBD 4, PSA 141.97, QED 0.07
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-JYPUUYBRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1cccc2cnccc12
InChIKey: LPDXLTWWYPTGHL-BHWOMJMDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.4, HBA 6, HBD 2, PSA 72.84, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: CVHXSSSJFXKKOF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.24, ALogP 0.58, HBA 5, HBD 3, PSA 104.46, QED 0.55
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UKRHQTNPJUCCTN-BXWFABGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 1.91, HBA 4, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: FOQLCYIBXICLES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 PWWP1 domain (unknown origin) by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.34, ALogP 4.05, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCc5nc(N)sc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MKDMZRDYSAYRKH-GVFTWGKLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 511.57, ALogP -0.25, HBA 13, HBD 5, PSA 192.25, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4Cl)cc23)cc1
InChIKey: SUKVZYAWPKVSJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): Cc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: NDCFSXPRCBSUFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.43, ALogP 4.63, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): O=C1CC(c2nc(Cc3cccc(F)c3)no2)CCCN1c1ccc(F)cc1
InChIKey: LNGPPHQPSNBYCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIKey: HYYJRKVTWQOQRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCNCC2)cc1
InChIKey: UMPWOPLPYYYOOA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.61, ALogP 4.02, HBA 7, HBD 2, PSA 72, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2C[C@@H](OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]3O[C@@H](n4cnc5ncnc(N)c54)C[C@@H]3O1)[C@H](n1cnc3ncnc(N)c31)O2
InChIKey: RHKFXLKQWRODAA-JHSSMLDXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 4 hrs in presence of lipofectamine 2000 by QUANTI-Luc assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(F)cc1
InChIKey: OGNIMYSUUNODCI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.41, ALogP 4.38, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): Cn1c(CCC(=O)NO)nc2ccccc2c1=O
InChIKey: IZEDQXCWAGAGGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 247.25, ALogP 0.37, HBA 5, HBD 2, PSA 84.22, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(C3CCC(=O)NC3=O)c2)cc1Cl
InChIKey: TWQKQAWTRPKRGX-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1.Cl
InChIKey: UZIZIVGHUPSZJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.97, ALogP 5.42, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: HZTCEWIKHHXLPM-CRFLNCJASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 3422.93
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(NC5N=CCN5)cc4)nn3)cc2)o1
InChIKey: DCFPTJZZQPBTBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length HDAC6 expressed in baculovirus infected Sf9 cells using Fluor-de-Lys Green as substrate
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 436.43, ALogP 3.35, HBA 9, HBD 2, PSA 106.05, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: CRAAEHFCLVZCQP-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 3367.85
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DKCDPLKMFCFXEV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 946.95, ALogP 5.48, HBA 12, HBD 4, PSA 218.18, QED 0.07
Compound (SMILES): COc1ccc(C(C)Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: OKHVJTPRCBNCGW-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 375.86, ALogP 2.57, HBA 8, HBD 3, PSA 102.91, QED 0.58
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(CCO)c3ccc(cc13)Nc1nccc-2n1
InChIKey: GWVDZYYETISHQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 491.56, ALogP 1.25, HBA 11, HBD 3, PSA 135.25, QED 0.38
Compound (SMILES): COc1cccc2c1C(=O)C[C@]1(CN3CCC1CC3)O2
InChIKey: FDTVZADCVABOGM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: UQTSLZYEXBADBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.41, ALogP 2.94, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccnc(NC5CCC5)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OHQMWDFBWCSXPT-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.54, ALogP 1.03, HBA 12, HBD 5, PSA 178.26, QED 0.25
Compound (SMILES): CCOc1cccc(CNC(=O)CSc2cn(C(=O)OC(C)(C)C)c3ccccc23)c1
InChIKey: GBBQJCGWBAENSK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human A549 cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.57, ALogP 5.23, HBA 6, HBD 1, PSA 69.56, QED 0.51
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: UPALDOIXHWPFNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.49, ALogP 4.61, HBA 7, HBD 2, PSA 114.37, QED 0.32
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QEEKDCCWWCDTIN-FVNWOWOISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 540.5, ALogP 1.07, HBA 7, HBD 2, PSA 148.34, QED 0.27
Compound (SMILES): O=C(c1ccccc1F)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: MYQQVVHNIHECBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 373.39, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Cc1nn(C)c2nc(NCC(C)(C)N)nc(NCc3ccc(-c4ccccc4)cc3)c12
InChIKey: RRTVLZZHFCZKAT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 814.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.55, ALogP 4.1, HBA 7, HBD 3, PSA 93.68, QED 0.42
Compound (SMILES): CCN1CCC[C@@H](Nc2ccc(-c3c(C)cc(C#N)cc3O)nn2)C1
InChIKey: VXSGSFVFAHJDMK-OAHLLOKOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.43, ALogP 2.93, HBA 6, HBD 2, PSA 85.07, QED 0.89
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCC(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: NVIZRCSAWUJKIN-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 514.5, ALogP 4.55, HBA 7, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(Nc4nccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)cc3)nc12
InChIKey: YHYYNALXUDCTQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 559.56, ALogP 4.6, HBA 8, HBD 3, PSA 128.95, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1F
InChIKey: MUUSXXFKLPMJKL-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 406.55, ALogP 3.18, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccccc5)cc24)CCCCC3)C1
InChIKey: VHZPLMNDROZHNJ-FYZYNONXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 357.5, ALogP 4.71, HBA 3, HBD 1, PSA 42.15, QED 0.68
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCC(=O)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SUMJFWHWPZJWDQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 1 (unknown origin) by Alphascreen based method
Measurement: IC50 = 15910 nM (pChEMBL 4.800000190734863)
Descriptors: MW 573.63, ALogP 3.67, HBA 10, HBD 1, PSA 137.49, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIKey: YVJVJPFISJKVCA-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 1.96, HBA 5, HBD 4, PSA 141.67, QED 0.44
Compound (SMILES): Cc1ccc(F)c2c1sc1nncn12
InChIKey: QBTSFLKENLTGPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 207.23, ALogP 2.39, HBA 4, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3nc(-c3ccc(Cl)cc3)c12
InChIKey: VAMKCZDCLAKVIN-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of recombinant Top1 in Leishmania donovani Ag83 whole cell extract assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.82, ALogP 5.66, HBA 3, HBD 0, PSA 30.19, QED 0.39
Compound (SMILES): Cc1cc(-c2cnc(C(F)(F)F)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: GTWUISPULSREAS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.44, ALogP 2.5, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: HUMNXICEZVLTPH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.15, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C)cc1
InChIKey: DCUZMZKCHDRMGT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 547.62, ALogP 3.55, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): O=C(CCSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: MHICATFFUNHOQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.62, ALogP 4.27, HBA 7, HBD 3, PSA 130.4, QED 0.39
Compound (SMILES): C[C@](O)(Cn1cc(F)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEBWHQBMPXQETN-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 423.34, ALogP 4.2, HBA 4, HBD 2, PSA 78.05, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Br)cc(/C=N/O)c3O)CC2)cc1
InChIKey: WUPOUXQINOBOLY-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.28, ALogP 3.19, HBA 7, HBD 2, PSA 102.44, QED 0.32
Compound (SMILES): COc1cccc(CC2NC(=O)CN(CC=C(C)C)C2=O)c1I
InChIKey: OFZYVCBWWJWYHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.27, ALogP 2.14, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCCc1ccccc1
InChIKey: WJBBVNPWCMAHSH-NSOVKSMOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTM1 in human HCT-116 cells by Western blot analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.67, ALogP 3.35, HBA 4, HBD 3, PSA 104.53, QED 0.32
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc(C(=O)O)c2)c(C(F)(F)F)c1
InChIKey: HHLVJSOCYJKNGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.31, ALogP 4.65, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZRIFINGGSUEYQA-QWOBHEBOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1163.15
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=O)c(NC3CCCNC3)c2)cc1
InChIKey: SUPYZFSYKCVPAV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 394.52, ALogP 3.5, HBA 4, HBD 4, PSA 96.25, QED 0.62
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccccc3S(N)(=O)=O)c2)cc(OC)c1OC
InChIKey: ZLQFARKGJOSLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 887.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: OWZOOAOLQAMEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.65, ALogP 1.67, HBA 9, HBD 2, PSA 134.93, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1F
InChIKey: WYYLXPSCNTUSRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1cccc(B(O)O)c1
InChIKey: KGIWGEGLPPSRFW-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 494.18
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(C4)CN(C(C)C)C5)cc3OC)c12
InChIKey: MDKPMMVGAOTICF-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.67, ALogP 3.41, HBA 10, HBD 3, PSA 127.24, QED 0.36
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1C
InChIKey: JPODKBHISAJZKH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C(C)C)c(=O)[nH]1
InChIKey: BFHYHNDKUBRSSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 483.57, ALogP 4.3, HBA 5, HBD 3, PSA 104.68, QED 0.35
Compound (SMILES): Nc1ccc2c(OCCNCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: QGOSCGUPSZLNPQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 3, PSA 108.31, QED 0.4
Compound (SMILES): Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)c2c(=O)[nH]1
InChIKey: HPZHEVFOCGGDJM-LBPRGKRZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.49, ALogP 1.58, HBA 8, HBD 5, PSA 180.4, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=S)Nc2nnc(CCC(C)C)s2)cc1
InChIKey: PPDRYUSMCQVIMZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 66720 nM (pChEMBL 4.179999828338623)
Descriptors: MW 384.55, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: YFYSYWUJTWNVLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.54, ALogP 5.32, HBA 3, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIKey: ZCMYSYJWDJLIJN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.95, ALogP 4.8, HBA 7, HBD 1, PSA 65.38, QED 0.61