lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)N(c2ccc(C3CC3)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: MWQKGNAORRKIIL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.55, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIKey: HDDIYSWVGJUDGD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 432.44, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2cccnc2)c1
InChIKey: OCTAMPFCOFOSRT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 467.53, ALogP 3.66, HBA 8, HBD 2, PSA 123.17, QED 0.43
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc5ccccc5c4)cs3)c(=O)oc12
InChIKey: YBEYJRXDMOLVDP-LQKURTRISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.54, ALogP 6.3, HBA 7, HBD 1, PSA 76.72, QED 0.18
Compound (SMILES): N=C(N)NCc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIKey: FUCYUBZRPKYLIY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 440.41, ALogP 1.18, HBA 6, HBD 5, PSA 176.52, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3ccc(Cl)cc3)c2)cc1O
InChIKey: LJRHVDQOJZMFTI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.75, ALogP 4.6, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2cccc(Cl)c2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: USLQMSCWXYWOMC-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cc1cc(Cn2c(Nc3cc4cn(C)nc4cc3Cl)cc(=O)n(Cc3ncn(C)n3)c2=O)c(F)cc1F
InChIKey: DPSKIDAOGUZTPG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.94, ALogP 3.11, HBA 10, HBD 1, PSA 104.56, QED 0.36
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC(O)CO
InChIKey: UYBKRYIFWTVUHL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 227.56 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.52, ALogP 3.34, HBA 7, HBD 3, PSA 97.25, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c1
InChIKey: MYQMIGLDJCPLEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.56, ALogP 5.12, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): COc1ccccc1-n1c(CBr)nc2c(sc(=S)n2-c2cccc(Cl)c2)c1=O
InChIKey: BRXUQSJDIYQHFQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 494.82, ALogP 5.52, HBA 7, HBD 0, PSA 49.05, QED 0.28
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1Cl
InChIKey: DMIFTRWDVOHLPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 255.74, ALogP 2.82, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COC(=O)c1cccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)c1
InChIKey: AHSJOICTZJHGRO-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 512.59, ALogP 4.19, HBA 10, HBD 2, PSA 127.35, QED 0.21
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(N(C)c2cc[nH]n2)n1
InChIKey: LPJJEBVSOGPSQH-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.49, ALogP 1.23, HBA 8, HBD 1, PSA 104.31, QED 0.81
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: GLCBRQFDVVWJFH-TWELOPNOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 473.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 571.68, ALogP 4.96, HBA 8, HBD 3, PSA 138.44, QED 0.19
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: YXUMPORQBWZLMR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 923.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 631.65, ALogP 7.78, HBA 8, HBD 1, PSA 97.92, QED 0.19
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GXOMQJCXRLJAFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 608.07, ALogP 5.94, HBA 7, HBD 3, PSA 105.12, QED 0.15
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)cc3)c2)n1
InChIKey: LCKMUFUCBMYJOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.36, ALogP 4.92, HBA 7, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN2CCOCC2)c1=O
InChIKey: FQUUPLFMLATBQZ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 510.53, ALogP 1.43, HBA 12, HBD 2, PSA 146.44, QED 0.37
Compound (SMILES): O=C(NC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZZGUXKVYHYPOAE-XEUUEJNQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.52, ALogP 1.56, HBA 4, HBD 4, PSA 80.39, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(C#N)cc4)cn(C)c3c2)cc1C#Cc1c[nH]c2ncccc12
InChIKey: NYRZRZHOGQUTRM-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 505.58, ALogP 6.55, HBA 4, HBD 2, PSA 86.5, QED 0.27
Compound (SMILES): CN(C)c1ccnc(CNCCSC2(c3ccccc3)c3ccccc3CCc3ccccc32)c1
InChIKey: WEXQTMQIWBXQTB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 479.69, ALogP 6.06, HBA 4, HBD 1, PSA 28.16, QED 0.31
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2)cc1
InChIKey: FATBOCSUIIXHOK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 4.44, HBA 4, HBD 3, PSA 83.22, QED 0.42
Compound (SMILES): CC(=O)NCC#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: VOBLUVLYXDEFEQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.45, ALogP 2.32, HBA 5, HBD 2, PSA 79.48, QED 0.64
Compound (SMILES): Cc1c(Nc2cc(Cc3ccc(C(F)(F)F)cc3)ccn2)cccc1C(=O)NCCO
InChIKey: ABQKBLXTMBQAGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.44, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: QNTZQDABTXQDNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.24, ALogP 2.47, HBA 7, HBD 1, PSA 132.81, QED 0.49
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2(C)NC(c3ccc(-c4scnc4C)cc3)=NO2)C(C)(C)C)on1
InChIKey: LUBCKIRZHKYOOW-UIFSOBQWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.66, ALogP 4.2, HBA 9, HBD 2, PSA 113.08, QED 0.52
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2ccc(Cl)cc2)C1=O)NO
InChIKey: WORBBDXVHXXSJP-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 364.83, ALogP 2.94, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): O=C(NCc1ccc(Br)cc1F)[C@@H]1C2CCC([C@H]1C(=O)NC1CCNCC1F)C21CC1
InChIKey: LYGVFSAECAMGSO-YQWJIGRCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.4, ALogP 3.07, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccc(Cl)cc2)cn(C)c1=O
InChIKey: KFIZSSYYPAMODW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCCCNC(=O)CN(C)Cc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: LRHSKXWTMMRVIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 864.46, ALogP 10.71, HBA 10, HBD 2, PSA 116.3, QED 0.06
Compound (SMILES): Fc1cc(-c2cc[nH]n2)cnc1Oc1ccccc1
InChIKey: KZOVTNAHPRZVGA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 255.25, ALogP 3.4, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: HMEOHCCVXACCNA-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 2559.98
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: IHWPUDTUIZEHDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.87, ALogP 4.17, HBA 7, HBD 1, PSA 120.02, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIKey: QXCXMVYVUHVFLP-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) expressed in HEK293 cells incubated for 2 hrs by nanoBRET assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.34, ALogP 1.25, HBA 11, HBD 1, PSA 116.01, QED 0.45
Compound (SMILES): CC1(C)C(=O)Nc2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]31
InChIKey: WALMTRXCDOAKGA-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 409.51, ALogP 4, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCOc1cc(C(F)(F)F)c(OC)cc1C1CCCNC1
InChIKey: YIBAQJPPUAWGFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 303.32, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: DUVLVHIIENURIG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 695.78, ALogP 6.7, HBA 9, HBD 2, PSA 126.24, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(Oc6ccccc6)cc5)c4c3)cc2)CC1
InChIKey: IHJADVPUQWJLRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 910.15 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.57, ALogP 5.84, HBA 5, HBD 1, PSA 57.28, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cn(CCNS(=O)(=O)c3ccc(F)cc3C)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LZUARXIUSHWAEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 587.64, ALogP 3.86, HBA 10, HBD 3, PSA 156.68, QED 0.22
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: MPYNTRISUCALTC-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.57, ALogP 4.75, HBA 8, HBD 0, PSA 90.96, QED 0.33
Compound (SMILES): COC(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: SCWZNYWYMNCDPP-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 486.53, ALogP 2.4, HBA 9, HBD 2, PSA 115.94, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: UOGDQKSTNROTRI-UFBKIKKCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK (unknown origin) assessed as inhibition constant
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.62, ALogP 4.93, HBA 9, HBD 1, PSA 125.46, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(F)(F)F
InChIKey: BOAMNYCCBKLCIQ-KXNJDZORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.55, ALogP 3.83, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): C[C@@H](c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: LDMRRDQJHNYJGN-NSHDSACASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.41, ALogP 2.71, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1cc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc(OC)c1OC
InChIKey: ZKPDKUUWIJCXKY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.53, ALogP 4.56, HBA 9, HBD 1, PSA 104.94, QED 0.33
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cnc4ccccn34)nn2)nc(N)n1
InChIKey: PNFHBURGDSMXFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.44, ALogP 2.86, HBA 9, HBD 1, PSA 123.6, QED 0.49
Compound (SMILES): CC(C)COc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
InChIKey: FXKGFIADNXGTKM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 16510 nM (pChEMBL 4.78000020980835)
Descriptors: MW 481.55, ALogP 7.13, HBA 4, HBD 2, PSA 84.86, QED 0.27
Compound (SMILES): O=C(NC1=NN2C(=O)/C(=C/c3ccco3)N=C2S1)c1cccs1
InChIKey: CUJGDXZEELAJFC-CLFYSBASSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.38, ALogP 2.33, HBA 7, HBD 1, PSA 87.27, QED 0.85
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc1C2=O
InChIKey: JSFZIVORUXWEEI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 134.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 518.52, ALogP 3.84, HBA 8, HBD 1, PSA 95.75, QED 0.44
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: KPPRBOLFVPVWMS-OERUSLLMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.63, ALogP 1.41, HBA 6, HBD 4, PSA 139.62, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: OISBNGXKBOCXER-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 203.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 381.44, ALogP 3.75, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): CC(C)CCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
InChIKey: QUDIXGAUQFAZPN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 338.46, ALogP 3.79, HBA 5, HBD 1, PSA 65.96, QED 0.77
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NC1CCCCC1)OC2
InChIKey: WTECWLHNNWGNIW-RLGMCJNNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 194.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 499.65, ALogP 3.04, HBA 6, HBD 3, PSA 105.09, QED 0.4
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: VOYBVJQNWLKCPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: FDFFHVIIAFUKTL-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 511.41, ALogP 4.46, HBA 5, HBD 1, PSA 85.67, QED 0.25
Compound (SMILES): Oc1cccc(Oc2ccc(Nc3cccc4onc(O)c34)cc2)c1
InChIKey: JHUGFNXLZBTBSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.33, ALogP 4.77, HBA 6, HBD 3, PSA 87.75, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-FRXUXRSISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 4834 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1030.06
Compound (SMILES): COC(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1
InChIKey: YHAZITYYCGMBQX-LZOPWLNASA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 891.92, ALogP 3.48, HBA 15, HBD 7, PSA 272.46, QED 0.05
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: ZNZOIDDBBBRTFK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 603.73, ALogP 3.58, HBA 12, HBD 1, PSA 113.13, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WWUOOSJKTRFWDJ-FKBYEOEOSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Matriptase Inhibition: Enzymatic assays and Ki determination were performed at room temperature in an assay buffer containing 50 mM Tris-HCl, 150 mM NaCl and 500 μg/mL BSA at pH 7.4. To determine which method to use for the evaluation of inhibition, 0.25 nM protease was added to a reaction buffer containing 0 nM, 2.5 nM or 1 mM of inhibitors and 200 μM of a fluorogenic substrate (Boc-Gln-Ala-Arg-AMC). Proteolytic activity was monitored by measuring the release of fluorescence (excitation; 360 nm, emission; 441 nm) in a FLX800 TBE microplate reader (Bio-Tek Instruments, Winooski, Vt., USA).
Measurement: Ki = 0.506 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.73, ALogP 0.72, HBA 8, HBD 7, PSA 222.25, QED 0.05
Compound (SMILES): Clc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: RMRVYZVSXORHLC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 232.67, ALogP 2.89, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Clc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: QDHLENADVHBGDN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 234.69, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: PRENRORKUNNRMW-INIZCTEOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 2, HBA 5, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)cc1
InChIKey: PKRKUSOJUONPPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI3K-γ Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kγ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 13 nM PI3Kγ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent of the solvent control activity versus the log of the inhibitor concentration using the GraphPad Prism 6.0 software.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 411.9, ALogP 5.7, HBA 4, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): O=c1ccc2c(N3CCC(CCP(=O)(O)O)(C(F)(F)F)CC3)ncnc2[nH]1
InChIKey: GRYHUEJTAZSQSW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 406.3, ALogP 2.03, HBA 5, HBD 3, PSA 119.41, QED 0.66
Compound (SMILES): COc1cc(-c2scnc2C)c(F)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: WEYJXPRLRNNDPG-WVBUVRCRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 564.66, ALogP 2.88, HBA 7, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CC(CN3CCC(n4ccc5c(Cl)ncnc54)CC3)C2)cc1
InChIKey: WLQPYNLVUKNRKK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 3.73, HBA 6, HBD 0, PSA 60.98, QED 0.62
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)cc1OC
InChIKey: KOMKFYWBNOJLGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 33.89 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.49, ALogP 4.75, HBA 5, HBD 1, PSA 59.61, QED 0.51
Compound (SMILES): O=C(NCC1CCCCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: ANZCWPXTVROHNY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 541.48, ALogP 4.86, HBA 4, HBD 2, PSA 85.51, QED 0.48
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@H](C)C(C)(C)C
InChIKey: VAUIOLRLGHITKW-APCIMRPJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 546.68, ALogP 4.94, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(Cl)c(c2)OC/C=C\CN3)CC1
InChIKey: QLBFPPCIKGUBAH-LXAIDMBKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.11, ALogP 3.98, HBA 8, HBD 4, PSA 120.51, QED 0.36
Compound (SMILES): NC(=O)c1cccc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)c1
InChIKey: ZLNXZAXYACLGRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.34, ALogP 4.06, HBA 5, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNC(CO)(CO)CO)c(OCc3cccc(C#N)c3)c2C)cccc1-c1ccccc1
InChIKey: ZEKBMZNFLMZDQB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.65, ALogP 4.45, HBA 8, HBD 4, PSA 132.04, QED 0.15
Compound (SMILES): Cc1cc(N2CC(CC(=O)N3Cc4nc(C)cc(C)c4C3)C2)ccn1
InChIKey: ONXSNCFVFDTWGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.44, ALogP 2.77, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): O=C(O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: YAHBFTAUXKIAHZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 15.73 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.88, ALogP 4.56, HBA 4, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): C(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1cccnc1
InChIKey: NOWSGADXGCSQOM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 408.46, ALogP 3.62, HBA 5, HBD 1, PSA 63.27, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RLQCBHRYMNMSJI-UCPICDLBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 725.77, ALogP 6.54, HBA 7, HBD 0, PSA 92.58, QED 0.21
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3N)nc(OC3CCN(C)CC3)nc12
InChIKey: JXEWKNNYETYRLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 14461 nM (pChEMBL 4.840000152587891)
Descriptors: MW 395.51, ALogP 2.92, HBA 8, HBD 2, PSA 93.6, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: AQZWUWWIYZYMFP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 654.77, ALogP 7.02, HBA 8, HBD 2, PSA 110.61, QED 0.17
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CNc1c(F)cccc1F)N(C#N)Cc1ccc(Cl)cc1
InChIKey: HNJHYGBGWBSLQU-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 511.96, ALogP 4.11, HBA 5, HBD 2, PSA 88.47, QED 0.24
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LZRZUYWPMTWBDJ-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 580.71, ALogP 5.9, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C(=O)O)nn1
InChIKey: FYOISBUPTLVIMN-CJTFWIGWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 562.63, ALogP 1.41, HBA 8, HBD 4, PSA 180.74, QED 0.3
Compound (SMILES): COc1cc(OC)cc(OC(=O)c2ccc(C(F)(F)F)cc2Nc2cc(Cl)ccc2C)c1
InChIKey: VXOCIODBCOEAPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 465.86, ALogP 6.65, HBA 5, HBD 1, PSA 56.79, QED 0.33
Compound (SMILES): Cc1ccccc1-c1c[nH]c2ccc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)cc12
InChIKey: XVZSVNKNCFMJKH-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.49, ALogP 4.3, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): O=C(NCc1cccc(O)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: ULHMKEMZNYUMKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.31, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC)C(=O)[C@H]1C
InChIKey: KCBDZWDOUDMWBK-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.36, ALogP 2.4, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): Nc1ccc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2n1
InChIKey: FEIKQQMUNRZBMF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 435.39, ALogP 2.33, HBA 7, HBD 3, PSA 153.53, QED 0.45
Compound (SMILES): OC[C@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YVZKNMQOHNVSQK-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 384.91, ALogP 3.08, HBA 4, HBD 2, PSA 56.59, QED 0.85
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]ncc4c3)c3c(N)ncnc32)CC1
InChIKey: NBEXTORGMZDSAD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.48, ALogP 2.6, HBA 7, HBD 2, PSA 118.61, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cc(F)ccn2)n1
InChIKey: GCJGNGBYFDDZAF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 537.6, ALogP 3.86, HBA 10, HBD 1, PSA 97, QED 0.31