lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(-c2ccccc2)cc1/N=N/c1ccc(C#N)c(C#N)c1
InChIKey: YCPUOTHHSQXGFP-OCEACIFDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 366.38, ALogP 5.44, HBA 6, HBD 0, PSA 98.6, QED 0.35
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCCc2cccc(Br)c2)CC1
InChIKey: PYRDXIRETGUZOD-OALUTQOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 381.36, ALogP 3.3, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: NKRKEQBTIYLTPA-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.56, ALogP 1, HBA 11, HBD 3, PSA 173.68, QED 0.38
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: FAEDPJLWQJFHIJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 751.64, ALogP 7.04, HBA 10, HBD 0, PSA 128.71, QED 0.15
Compound (SMILES): CCCCNC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: VWWWWRIKRGFOFG-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3)-Gold strain using LKGGAMC as substrate preincubated for 5 mins followed by substrate addition measured after 5 secs by fluorescence based assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 403.53, ALogP 5.56, HBA 2, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): Nc1nc(N2CC[C@H](N)C2)cnc1-c1cccc(Cl)c1Cl
InChIKey: DVEHHHNQWYHYAZ-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 324.22, ALogP 2.57, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: FGJQMRKSDIRTPZ-AXMJJZENSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.47, ALogP 1.62, HBA 9, HBD 2, PSA 121.26, QED 0.54
Compound (SMILES): C[C@H]1C[C@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-ODIUBACGSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CN1C[C@H]2C[C@@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1
InChIKey: NYTSDVXPTOGNPV-UNEWFSDZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.52, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.66
Compound (SMILES): Cc1nc(-c2cnc(N(C)C)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: ABPUXKCLONETJM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.45, ALogP 2.79, HBA 8, HBD 1, PSA 101.82, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c(F)c2F)[C@H]1NC(C)=O
InChIKey: QKCASRNKVAUXRE-PPJWLVRDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 51.78 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.56, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cccc(-c2ccc3nccn3c2)c1
InChIKey: MTADIKRUSNRSEU-BEFAXECRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.46, ALogP 6.37, HBA 3, HBD 1, PSA 49.64, QED 0.39
Compound (SMILES): CCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MHRLEHSQYIDFOB-TWMOVOSLSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 3358.98
Compound (SMILES): CCOc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: BQOUZJDKWUGCEE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.44, ALogP 5.24, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): CN1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: GMDUZNOIXIZAJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.24, ALogP 2.78, HBA 5, HBD 1, PSA 58.28, QED 0.91
Compound (SMILES): CC(NC1=NS(=O)(=O)c2cc(Br)ccc2N1)c1ccccc1
InChIKey: YKDBRWFQRGQWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 380.27, ALogP 3.27, HBA 4, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): COc1ccnc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)c1F
InChIKey: RPSVFYGAPZUHAM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 447.47, ALogP 2.61, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)cc1
InChIKey: TXNZNQPIMWJASR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 634.52, ALogP 3.15, HBA 7, HBD 2, PSA 124.15, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(C(=O)Cc2ccccc2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: QHJSDYSGESTDKN-FSSWDIPSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.6, ALogP 1.04, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@H]1CCc2c(O)c(CC3C(=O)C(C(C)=O)=C(O)C(C)(C)C3O)c(O)c(C(=O)CCC)c2O1
InChIKey: PUHUUEYLYYLTGI-ZNALYMAFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease at 1.875 to 50 uM by SPR assay
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 720.9, ALogP 7.5, HBA 9, HBD 5, PSA 178.66, QED 0.09
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C3CC3)c2C1=O
InChIKey: SMYKBETUHPQRLG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 456.55, ALogP 3.5, HBA 6, HBD 2, PSA 105.62, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(F)ccc1NS(=O)(=O)CC
InChIKey: WWLCEZNJQMMNAB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.41, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(C3CCCC[C@H]3CCO)nc12
InChIKey: KCKWQKDFLCMFNR-OYKVQYDMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated-histone H1 as substrate incubated for 1 hr in presence of 33P-ATP by liquid scintillation counter method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.51, ALogP 3.19, HBA 6, HBD 2, PSA 89.39, QED 0.47
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)cc(-c3ccccc3)c2c1
InChIKey: APVKIUGNQLIXRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human KDM4A measured by AlphaLISA assay
Measurement: IC50 = 24370 nM (pChEMBL 4.610000133514404)
Descriptors: MW 324.29, ALogP 2.68, HBA 5, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)c(N)c1
InChIKey: LYQOAIJZQPUZEF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by surface plasmon resonance method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 387.47, ALogP 2.7, HBA 6, HBD 2, PSA 96.9, QED 0.36
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OC(C)C(=O)O)c(F)c3)c2)cc1
InChIKey: AOYSVQRIFFGPEM-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.48, ALogP 5.44, HBA 5, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(N(C)C)CC5)cc4)cc3c21
InChIKey: BTQLLHOJUPVHCR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 502.62, ALogP 3.76, HBA 7, HBD 1, PSA 84.63, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNS(=O)(=O)c2ccccc2C(=O)O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: ZTQHPSFCZJJGAD-QXVSIQMFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 804.7, ALogP 7.09, HBA 7, HBD 5, PSA 171.13, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IELFCHSTRNARKJ-XCEVRIASSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1006.27
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: ZRUREFLANVLNAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 362.44, ALogP 5.28, HBA 3, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: RTJNYFHKEXRKTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 642.76, ALogP 3.63, HBA 9, HBD 4, PSA 165.55, QED 0.11
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCCC(=O)NO)n2)o1
InChIKey: ZRDDVKHINJTHNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.51, ALogP 3.25, HBA 10, HBD 3, PSA 154.21, QED 0.17
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccccc3)cs2)cc1
InChIKey: UJLPXCJPBUMYCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 394.54, ALogP 5.33, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): Cc1oc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(Cl)ccc5o4)n3)c(=O)c2c1C(N)=O
InChIKey: IPJMGIPUWRMURN-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 10 mins by FLIPR-tetra assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.85, ALogP 1.56, HBA 11, HBD 2, PSA 168.09, QED 0.37
Compound (SMILES): CCN(C(=O)[C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(Cl)c1
InChIKey: ZPAXTQFKCMXTQX-ULQDDVLXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.83, ALogP 2.69, HBA 5, HBD 2, PSA 93.97, QED 0.66
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(CN[C@H]4CC[C@@H](C(=O)O)CC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: AFZLTKHKFOYSAP-UHGJSFDGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 593.56, ALogP 6.68, HBA 5, HBD 2, PSA 85.77, QED 0.33
Compound (SMILES): CC(C)c1nnc(Cc2c[nH]c3ccccc23)nc1C(C)C
InChIKey: HMHAGMZICFKMQQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.4, ALogP 4.19, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: JLTGYTXCSFAYEW-VBVDHNPNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 784.01, ALogP 2.98, HBA 8, HBD 6, PSA 197.98, QED 0.08
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: UGNHLWUNKPACLB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 393.46, ALogP 1.49, HBA 10, HBD 1, PSA 98.17, QED 0.56
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cccnc4Cl)ccc3o2)cc1
InChIKey: ZFQQEMGUPNBEDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.83, ALogP 5.36, HBA 4, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: IWWYNZXCPPKGAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.81, ALogP 3.98, HBA 4, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: PECKUVYKGWSUNW-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 23.11 nM (pChEMBL 7.639999866485596)
Descriptors: MW 618.15, ALogP 2.4, HBA 5, HBD 5, PSA 145.5, QED 0.19
Compound (SMILES): COc1cc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(NCC(C)C)c2cc1OC
InChIKey: KGBXISXZVHFMSR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.52, ALogP 3.11, HBA 8, HBD 3, PSA 128.46, QED 0.5
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CCOCC3)cn2)c1
InChIKey: OALIBJJURNGMJO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 421.46, ALogP 3.03, HBA 8, HBD 1, PSA 108.35, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1
InChIKey: RJCVCOCSWGHLMV-OAGGEKHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 406.54, ALogP 2.98, HBA 7, HBD 2, PSA 85.86, QED 0.69
Compound (SMILES): O=C1NC(c2cccc(NCCC3CC3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XJPQZHPKRRVQMS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 620.12, ALogP 7.69, HBA 7, HBD 4, PSA 99.17, QED 0.14
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: DEYMNPBPRBGNRS-ZBEGNZNMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 581.58, ALogP 1.29, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CCC[C@H](CO)O3)c12
InChIKey: RQEJJOVEBJZESS-DYESRHJHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild-type BTK (unknown origin)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 478.94, ALogP 4.93, HBA 7, HBD 3, PSA 109.36, QED 0.32
Compound (SMILES): COc1cc(-c2nc(SCc3cc(C)cc(C)c3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: MMIKCTHCOHTGOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 437.52, ALogP 4.24, HBA 7, HBD 1, PSA 97.23, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: DKCIPVXNTJWZJG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): CN1CCCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: KPMWBVWZUZMLHF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.86, ALogP 3.13, HBA 4, HBD 1, PSA 70.47, QED 0.79
Compound (SMILES): C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(S(C)(=N)=O)CC3)N21
InChIKey: DTDLHHWBDQLEOL-QZVKVLMASA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant ATR incubated for 40 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.53, ALogP 2.67, HBA 8, HBD 2, PSA 117.08, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCN1CCN(c2ccccc2)CC1
InChIKey: DEBVZIFHEKEUKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.45, ALogP 2.79, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(OCc2cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn2)cc1
InChIKey: MKRXUSYRPWOOEW-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): Brc1ccc(/N=N/c2c(-c3ccccc3)nn(-c3ccc(Br)cc3)c2-c2ccccc2)cc1
InChIKey: WXKLODJQWDRPHQ-NVQSTNCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 558.28, ALogP 9.15, HBA 4, HBD 0, PSA 42.54, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(S(C)(=O)=O)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: WKEKQPXGEGSTJK-AOIWGVFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.65, ALogP 0.54, HBA 7, HBD 3, PSA 150.98, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc3c2c(C)nn3C)cc1
InChIKey: IICYGUXCBUCWIE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 472.34, ALogP 4.8, HBA 7, HBD 3, PSA 105.99, QED 0.28
Compound (SMILES): C=CC(=O)NCCCCCCCCCCCCCC
InChIKey: DBLNSVZHOZOZQX-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 267.46, ALogP 4.99, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1
InChIKey: DXWBEIPEDHYRHM-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 267.29, ALogP 2.23, HBA 4, HBD 0, PSA 54.79, QED 0.86
Compound (SMILES): Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1
InChIKey: NEXLIXXTIOXXEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins by radiometric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.47, ALogP 4.5, HBA 7, HBD 2, PSA 104.87, QED 0.42
Compound (SMILES): COCCN(CCOCCOCCOCCOCCOCCOCc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1)CC(=O)O
InChIKey: KDDSSBXRLQRJDR-GBIUOOPFSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 943.48, ALogP 6.58, HBA 13, HBD 3, PSA 175.71, QED 0.04
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3nc(C4CC4)no3)cc2)COC1
InChIKey: DDEJKBAOMBWVMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.39, ALogP 3.66, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): Nc1nc(NCCNc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: VZXAKUVFURTEQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 23590 nM (pChEMBL 4.630000114440918)
Descriptors: MW 457.37, ALogP 4.42, HBA 7, HBD 5, PSA 116.57, QED 0.24
Compound (SMILES): COc1ccc([C@@H](O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: PRUMTDZQWZNRBJ-GLYUIJDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(N2CCOCC2)c1
InChIKey: XJYJAZXQJDXXAP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.35, ALogP 2.54, HBA 5, HBD 2, PSA 66.07, QED 0.78
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2ccc(N(C)C(=O)c3ccccc3)cc2c1
InChIKey: RXPUSLPAVKWKNE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.71, ALogP 6.29, HBA 5, HBD 1, PSA 96.02, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: NCAIDHOXZCTINB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 651.55, ALogP 5.51, HBA 9, HBD 3, PSA 121.05, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: OKFCZQOQWOKJMP-QDRJTDBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 738.85, ALogP 0.34, HBA 8, HBD 9, PSA 250.63, QED 0.12
Compound (SMILES): COC(=O)CC(=O)Nc1ncc(C#N)s1
InChIKey: ONMRQKJSZGTJPN-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 151000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 225.23, ALogP 0.52, HBA 6, HBD 1, PSA 92.08, QED 0.6
Compound (SMILES): Cc1cc(Br)c(F)cc1[C@H]1C[C@@H]1N
InChIKey: PTHUNDRPMGKZPH-XCBNKYQSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 244.11, ALogP 2.71, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CCOc1ccc([C@H]2C[C@H]2N)cc1F
InChIKey: IMDPOLWCVTWFBR-PSASIEDQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 195.24, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CCC2
InChIKey: PJFCVWLQATZEIU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 344.39, ALogP 4.5, HBA 3, HBD 2, PSA 67.59, QED 0.53
Compound (SMILES): Cc1ccc([C@]2(CO)NC[C@@H](O)[C@@H]2O)cc1
InChIKey: WUIYGFLHCAIEJT-WOPDTQHZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 223.27, ALogP -0.49, HBA 4, HBD 4, PSA 72.72, QED 0.55
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2C1CCC1
InChIKey: VJKNIQSHEGABRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.42, ALogP 2.94, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(=O)N1C2CC1CN(C1CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC1)C2
InChIKey: HJOQGTDSHRNBPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 550.67, ALogP 3.41, HBA 8, HBD 2, PSA 117.49, QED 0.43
Compound (SMILES): Cc1cccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)c1
InChIKey: QPNPJTXNEHMFLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.5, ALogP 4.41, HBA 6, HBD 0, PSA 65.6, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3cc(Nc4cccc([N+](=O)[O-])c4)ncn3)ccc2[nH]1
InChIKey: GQRVKDIQWQEXCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 379.35, ALogP 4.85, HBA 6, HBD 2, PSA 105.97, QED 0.38
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-SIYOEGHHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wildtype RET (unknown origin) incubated for 120 mins by Perkin Elmer electrophoretic mobility shift platform method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): CN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: RBMBLJOYIGVBNO-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.49, ALogP 2.46, HBA 7, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CN(C)c1nc2ccc(-c3nc(N4CCNCC4)nc(N4CCOCC4)n3)cc2s1.Cl
InChIKey: ZKUZKIZNTOHALH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.55, ALogP 1.46, HBA 10, HBD 1, PSA 82.54, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RUHYGYHBVKWREW-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 502.61, ALogP 1.68, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): Fc1cc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)ccc1Cl
InChIKey: UEXJPFHGKCBUSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 407.32, ALogP 5.8, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: JGZOYQYOLGUNDA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 391.42, ALogP 3.68, HBA 5, HBD 0, PSA 84.66, QED 0.75
Compound (SMILES): CCCCc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C)cc2)nc1
InChIKey: JAGIZQZXRULEPS-AREMUKBSSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.57, ALogP 5.19, HBA 3, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): Cc1cc(C)n2c1C=[N+]1[N+](=C3C=CC=C(NCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)N3[B-]1(F)F)[B-]2(F)F
InChIKey: SEAFJMXOYIXBAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2S receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 610.11
Compound (SMILES): COc1cc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)ccc1O
InChIKey: MPFMHAAXLGXWPP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 425.9, ALogP 2.92, HBA 8, HBD 2, PSA 90.93, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OBRCSEVKVDPXJO-IUCALIBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 888, ALogP -2.76, HBA 12, HBD 13, PSA 357.51, QED 0.03
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(CSCc3ccccc3)C(=O)O)ccc12
InChIKey: XDWFPOZICRATHJ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP mediated TCA uptake in HepG2-hNTCP cells incubated for 15 mins using [3H] taurocholic acid as substrate by liquid scintillation counter analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 517.6, ALogP 4.57, HBA 6, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4ccc5[nH]cc(C(=O)NC6CC6)c5c4)ccc32)c1
InChIKey: OYWSRXVYTKWRJT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 4.69, HBA 5, HBD 2, PSA 89.26, QED 0.39
Compound (SMILES): CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LDLJTALPLRVDBD-IDTAVKCVSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.29, ALogP 0, HBA 14, HBD 7, PSA 265.14, QED 0.13
Compound (SMILES): CN1CCC(=O)NCCSCCS(=O)(=O)CCN(Cc2ccc(C#N)cc2)CC(=O)N[C@@H](Cc2cc3ccc(Cl)cc3[nH]2)C1=O
InChIKey: NGYBSBQRYYOXPH-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) by Fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 673.26, ALogP 2.35, HBA 8, HBD 3, PSA 155.47, QED 0.38
Compound (SMILES): Cc1c(CCSCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: WNTXMGSZKPVYTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 4.62, HBA 7, HBD 0, PSA 91.44, QED 0.23
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Nc2ccc3cn[nH]c3c2)CC1
InChIKey: MXFOYGYCSLCILH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.41, ALogP 3.23, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): Cc1c(C(C#N)c2ccc(F)c(C#N)c2)nc(SC(C)C)[nH]c1=O
InChIKey: UBCRUZQWDOAYMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 83820 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.4, ALogP 3.25, HBA 5, HBD 1, PSA 93.33, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@H](C(=O)OC(C)(C)C)C3CCCCC3)n2)cc1
InChIKey: HXRVHSQMEQCPJZ-IBGZPJMESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat aorta assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.55, ALogP 4.28, HBA 8, HBD 3, PSA 118.13, QED 0.55